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cp2k/tests/QMMM/SE/sample_pot/tyrosine.pot
Teodoro Laino a1ad52ed3e new tests 
svn-origin-rev: 12446
2012-10-18 09:20:48 +00:00

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* AMBER parm99SB force field conversion
* See: Protiens: Str. Func. and Bioinfo. 65, 712 (2006)
*
!
! This is a hand-conversion of the parm99SB force field
! based on the parm99-all.dat file. All the atom type names
! are the same except where otherwise noted.
!
! note: types N* remaned to NS
! C* renamed to CS
!
! note: the HO and HX nonbonded parameters, although zero in
! Cornell et al. should not have a 0.0 vdw radius in CHARMM
! to avoid difficulties with the 0.0/0.0 in the FAST OFF
! van der Waal code...
!
! note: the default nonbonded options chosen here are to match AMBER.
! It is not recommended that users actually run with GROUP based
! truncation and a switch unless really trying to match AMBER.
! Better would be ATOM based FSHIFT VSHIFT, however note that this
! does modify the energies (and effectively the parameters).
!
! Also note that long-range interactions are handeled differently between
! AMBER and CHARMM. To avoid differences when comparing energies and
! forces the the cuttoffs were set to be large in the individule
! comparison input files, i.e. 80 Angs.
!
! created by Jeffery Klauda (jbklauda@umd.edu)
!
BONDS
OX HX 553.0 0.9572 ! TIP3P water
HX HX 553.0 1.5136 ! TIP3P water - not used - lam81
OY HY 553.0 0.9572 ! H3O+, JPCB,105,(2001),11131 - lam81
C C 310.0 1.525 ! Junmei et al, 1999
C CA 469.0 1.409 ! JCC,7,(1986),230; (not used any more in TYR)
C CB 447.0 1.419 ! JCC,7,(1986),230; GUA
C CM 410.0 1.444 ! JCC,7,(1986),230; THY,URA
C CT 317.0 1.522 ! JCC,7,(1986),230; AA
C N 490.0 1.335 ! JCC,7,(1986),230; AA
C NS 424.0 1.383 ! JCC,7,(1986),230; CYT,URA
C NA 418.0 1.388 ! JCC,7,(1986),230; GUA.URA
C NC 457.0 1.358 ! JCC,7,(1986),230; CYT
C O 570.0 1.229 ! JCC,7,(1986),230; AA,CYT,GUA,THY,URA
C O2 656.0 1.250 ! JCC,7,(1986),230; GLU,ASP
C OH 450.0 1.364 ! JCC,7,(1986),230; (not used any more for TYR)
C OS 450.0 1.323 ! Junmei et al, 1999
C H4 367.0 1.080 ! Junmei et al, 1999
C H5 367.0 1.080 ! Junmei et al, 1999
CA CA 469.0 1.400 ! JCC,7,(1986),230; BENZENE,PHE,TRP,TYR
CA CB 469.0 1.404 ! JCC,7,(1986),230; ADE,TRP
CA CM 427.0 1.433 ! JCC,7,(1986),230; CYT
CA CN 469.0 1.400 ! JCC,7,(1986),230; TRP
CA CT 317.0 1.510 ! JCC,7,(1986),230; PHE,TYR
CA HA 367.0 1.080 ! changed from 340. bsd on C6H6 nmodes; PHE,TRP,TYR
CA H4 367.0 1.080 ! changed from 340. bsd on C6H6 nmodes; no assigned
CA N2 481.0 1.340 ! JCC,7,(1986),230; ARG,CYT,GUA
CA NA 427.0 1.381 ! JCC,7,(1986),230; GUA
CA NC 483.0 1.339 ! JCC,7,(1986),230; ADE,CYT,GUA
CA OH 450.0 1.364 ! substituted for C-OH in tyr
CB CB 520.0 1.370 ! JCC,7,(1986),230; ADE,GUA
CB NS 436.0 1.374 ! JCC,7,(1986),230; ADE,GUA
CB NB 414.0 1.391 ! JCC,7,(1986),230; ADE,GUA
CB NC 461.0 1.354 ! JCC,7,(1986),230; ADE,GUA
CD HA 367.0 1.080 ! Junmei et al, 1999
CD CD 469.0 1.400 ! Junmei et al, 1999
CD CM 549.0 1.350 ! Junmei et al, 1999
CD CT 317.0 1.510 ! Junmei et al, 1999
CK H5 367.0 1.080 ! changed from 340. bsd on C6H6 nmodes; ADE,GUA
CK NS 440.0 1.371 ! JCC,7,(1986),230; ADE,GUA
CK NB 529.0 1.304 ! JCC,7,(1986),230; ADE,GUA
CM CM 549.0 1.350 ! JCC,7,(1986),230; CYT,THY,URA
CM CT 317.0 1.510 ! JCC,7,(1986),230; THY
CM HA 367.0 1.080 ! changed from 340. bsd on C6H6 nmodes; CYT,URA
CM H4 367.0 1.080 ! changed from 340. bsd on C6H6 nmodes; CYT,URA
CM H5 367.0 1.080 ! changed from 340. bsd on C6H6 nmodes; not assigned
CM NS 448.0 1.365 ! JCC,7,(1986),230; CYT,THY,URA
CM OS 480.0 1.240 ! Junmei et al, 1999
CQ H5 367.0 1.080 ! changed from 340. bsd on C6H6 nmodes; ADE
CQ NC 502.0 1.324 ! JCC,7,(1986),230; ADE
CT CT 310.0 1.526 ! JCC,7,(1986),230; AA, SUGARS
CT HC 340.0 1.090 ! changed from 331 bsd on NMA nmodes; AA, SUGARS
CT H1 340.0 1.090 ! changed from 331 bsd on NMA nmodes; AA, RIBOSE
CT H2 340.0 1.090 ! changed from 331 bsd on NMA nmodes; SUGARS
CT H3 340.0 1.090 ! changed from 331 bsd on NMA nmodes; not assigned
CT HP 340.0 1.090 ! changed from 331; AA-lysine, methyl ammonium cation
CT NS 337.0 1.475 ! JCC,7,(1986),230; ADE,CYT,GUA,THY,URA
CT N2 337.0 1.463 ! JCC,7,(1986),230; ARG
CT OH 320.0 1.410 ! JCC,7,(1986),230; SUGARS
CT OS 320.0 1.410 ! JCC,7,(1986),230; NUCLEIC ACIDS
CS HC 367.0 1.080 ! changed from 340. bsd on C6H6 nmodes, not needed AA
CS CB 388.0 1.459 ! JCC,7,(1986),230; TRP
CS CT 317.0 1.495 ! JCC,7,(1986),230; TRP
CS CW 546.0 1.352 ! JCC,7,(1986),230; TRP
CB CN 447.0 1.419 ! JCC,7,(1986),230; TRP
CC CT 317.0 1.504 ! JCC,7,(1986),230; HIS
CC CV 512.0 1.375 ! JCC,7,(1986),230; HIS(delta)
CC CW 518.0 1.371 ! JCC,7,(1986),230; HIS(epsilon)
CC NA 422.0 1.385 ! JCC,7,(1986),230; HIS
CC NB 410.0 1.394 ! JCC,7,(1986),230; HIS
CN NA 428.0 1.380 ! JCC,7,(1986),230; TRP
CR H5 367.0 1.080 ! changed from 340. bsd on C6H6 nmodes;HIS
CR NA 477.0 1.343 ! JCC,7,(1986),230; HIS
CR NB 488.0 1.335 ! JCC,7,(1986),230; HIS
CT N 337.0 1.449 ! JCC,7,(1986),230; AA
CT N3 367.0 1.471 ! JCC,7,(1986),230; LYS
CT NT 367.0 1.471 ! for neutral amines
CT S 227.0 1.810 ! changed from 222.0 based on dimethylS nmodes
CT SH 237.0 1.810 ! changed from 222.0 based on methanethiol nmodes
CT CY 400.0 1.458 ! Howard et al JCC.16,243,1995
CT CZ 400.0 1.459 ! Howard et al JCC,16,243,1995
CV H4 367.0 1.080 ! changed from 340. bsd on C6H6 nmodes; HIS
CV NB 410.0 1.394 ! JCC,7,(1986),230; HIS
CW H4 367.0 1.080 ! changed from 340. bsd on C6H6 nmodes;HIS(epsilon,+)
CW NA 427.0 1.381 ! JCC,7,(1986),230; HIS,TRP
CY NY 600.0 1.150 ! Howard et al JCC,16,243,1995
CZ CZ 600.0 1.206 ! Howard et al JCC,16,243,1995
CZ HZ 400.0 1.056 ! Howard et al JCC,16,243,1995
O2 P 525.0 1.480 ! JCC,7,(1986),230; NA PHOSPHATES
OH P 230.0 1.610 ! JCC,7,(1986),230; NA PHOSPHATES
OS P 230.0 1.610 ! JCC,7,(1986),230; NA PHOSPHATES
H N2 434.0 1.010 ! JCC,7,(1986),230; ADE,CYT,GUA,ARG
H NS 434.0 1.010 ! for plain unmethylated bases ADE,CYT,GUA,ARG
H NA 434.0 1.010 ! JCC,7,(1986),230; GUA,URA,HIS
H N 434.0 1.010 ! JCC,7,(1986),230; AA
H N3 434.0 1.010 ! JCC,7,(1986),230; LYS
H NT 434.0 1.010 ! for neutral amines
HO OH 553.0 0.960 ! JCC,7,(1986),230; SUGARS,SER,TYR
HO OS 553.0 0.960 ! JCC,7,(1986),230; NUCLEOTIDE ENDS
HS SH 274.0 1.336 ! JCC,7,(1986),230; CYS
S S 166.0 2.038 ! JCC,7,(1986),230; CYX (SCHERAGA)
F CT 367.0 1.380 ! JCC,13,(1992),963;CF4; R0=1.332 FOR CHF3
Cl CT 232.0 1.766 ! 6-31g* opt
Br CT 159.0 1.944 ! Junmei et al,99
I CT 148.0 2.166 ! Junmei et al,99
F CA 386.0 1.359 ! Junmei et al,99
Cl CA 193.0 1.727 ! Junmei et al,99
I CA 171.0 2.075 ! Junmei et al,99
Br CA 172.0 1.890 ! Junmei et al,99
LP O 600.0 0.200 ! or 0.35
LP OH 600.0 0.200 ! or 0.35
LP OS 600.0 0.200 ! or 0.35
LP N3 600.0 0.200 ! or 0.35
LP NT 600.0 0.200 ! or 0.35
LP NB 600.0 0.200 ! or 0.35 histidines, nucleic acids
LP NC 600.0 0.200 ! or 0.35 nucleic acids
LP S 600.0 0.700 ! cys,cyx,met
LP SH 600.0 0.700 ! cys,cyx
ANGLES
HX OX HX 100.0 104.52 ! TIP3P water
HX HX OX 0. 127.74 ! (found in crystallographic water with 3 bonds)
HY OY HY 100.0 104.52 ! H3O+, JPCB,105,(2001),11131 - lam81
C C O 80.0 120.00 ! Junmei et al, 1999 acrolein
C C OH 80.0 120.00 ! Junmei et al, 1999
CA C CA 63.0 120.00 ! changed from 85.0 bsd on C6H6 nmodes; AA
CA C OH 70.0 120.00 ! AA (not used in tyr)
CB C NA 70.0 111.30 ! NA
CB C O 80.0 128.80 !
CM C NA 70.0 114.10 !
CM C O 80.0 125.30 !
CT C O 80.0 120.40 !
CT C O2 70.0 117.00 !
CT C N 70.0 116.60 ! AA general
CT C CT 63.0 117.00 ! Junmei et al, 1999
CT C OS 80.0 115.00 ! Junmei et al, 1999
CT C OH 80.0 110.00 ! Junmei et al, 1999
NS C NA 70.0 115.40 !
NS C NC 70.0 118.60 !
NS C O 80.0 120.90 !
NA C O 80.0 120.60 !
NC C O 80.0 122.50 !
N C O 80.0 122.90 ! AA general
O C O 80.0 126.00 ! AA COO- terminal residues
O C OH 80.0 120.00 ! (check with Junmei for: theta0:120.0?)
O C OS 80.0 125.00 ! Junmei et al, 1999
O2 C O2 80.0 126.00 ! AA GLU (SCH JPC 79,2379)
H4 C C 50.0 120.00 ! Junmei et al, 1999
H4 C CM 50.0 115.00 ! Junmei et al, 1999
H4 C CT 50.0 115.00 ! Junmei et al, 1999
H4 C O 50.0 120.00 ! Junmei et al, 1999
H4 C OH 50.0 120.00 ! Junmei et al, 1999
H5 C N 50.0 120.00 ! Junmei et al, 1999
H5 C O 50.0 119.00 ! Junmei et al, 1999
H5 C OH 50.0 107.00 ! Junmei et al, 1999
H5 C OS 50.0 107.00 ! Junmei et al, 1999
C CA CA 63.0 120.00 ! changed from 85.0 bsd on C6H6 nmodes
C CA HA 50.0 120.00 ! AA (not used in tyr)
CA CA CA 63.0 120.00 ! changed from 85.0 bsd on C6H6 nmodes
CA CA CB 63.0 120.00 ! changed from 85.0 bsd on C6H6 nmodes
CA CA CT 70.0 120.00 !
CA CA HA 50.0 120.00 !
CA CA H4 50.0 120.00 !
CA CA OH 70.0 120.00 ! replacement in tyr
CA CA CN 63.0 120.00 ! changed from 85.0 bsd on C6H6 nmodes; AA trp
CB CA HA 50.0 120.00 !
CB CA H4 50.0 120.00 !
CB CA N2 70.0 123.50 !
CB CA NC 70.0 117.30 !
CM CA N2 70.0 120.10 !
CM CA NC 70.0 121.50 !
CN CA HA 50.0 120.00 ! AA trp
NA CA NC 70.0 123.30 !
N2 CA NA 70.0 116.00 !
N2 CA NC 70.0 119.30 !
N2 CA N2 70.0 120.00 ! AA arg
F CA CA 70.0 121.00 ! Junmei et al,99
Cl CA CA 70.0 118.80 ! Junmei et al,99
Br CA CA 70.0 118.80 ! Junmei et al,99
I CA CA 70.0 118.80 ! Junmei et al,99
C CB CB 63.0 119.20 ! changed from 85.0 bsd on C6H6 nmodes; NA gua
C CB NB 70.0 130.00 !
CA CB CB 63.0 117.30 ! changed from 85.0 bsd on C6H6 nmodes; NA ade
CA CB NB 70.0 132.40 !
CB CB NS 70.0 106.20 !
CB CB NB 70.0 110.40 !
CB CB NC 70.0 127.70 !
CS CB CA 63.0 134.90 ! changed from 85.0 bsd on C6H6 nmodes; AA trp
CS CB CN 63.0 108.80 ! changed from 85.0 bsd on C6H6 nmodes; AA trp
CA CB CN 63.0 116.20 ! changed from 85.0 bsd on C6H6 nmodes; AA trp
NS CB NC 70.0 126.20 !
CD CD CM 63.0 120.00 ! Junmei et al, 1999
CD CD CT 70.0 120.00 ! Junmei et al, 1999
CM CD CT 70.0 120.00 ! Junmei et al, 1999
HA CD HA 35.0 119.00 ! Junmei et al, 1999
HA CD CD 50.0 120.00 ! Junmei et al, 1999
HA CD CM 50.0 120.00 ! Junmei et al, 1999
H5 CK NS 50.0 123.05 !
H5 CK NB 50.0 123.05 !
NS CK NB 70.0 113.90 !
C CM CM 63.0 120.70 ! changed from 85.0 bsd on C6H6 nmodes; NA thy
C CM CT 70.0 119.70 !
C CM HA 50.0 119.70 !
C CM H4 50.0 119.70 !
CA CM CM 63.0 117.00 ! changed from 85.0 bsd on C6H6 nmodes; NA cyt
CA CM HA 50.0 123.30 !
CA CM H4 50.0 123.30 !
CM CM CT 70.0 119.70 !
CM CM HA 50.0 119.70 !
CM CM H4 50.0 119.70 !
CM CM NS 70.0 121.20 !
CM CM OS 80.0 125.00 ! Junmei et al, 1999
H4 CM NS 50.0 119.10 !
H4 CM OS 50.0 113.00 ! Junmei et al, 1999
HA CM HA 35.0 120.00 ! Junmei et al, 1999
HA CM CD 50.0 120.00 ! Junmei et al, 1999
HA CM CT 50.0 120.00 ! Junmei et al, 1999
NC CQ NC 70.0 129.10 !
H5 CQ NC 50.0 115.45 !
H1 CT H1 35.0 109.50 !
H1 CT NS 50.0 109.50 ! changed based on NMA nmodes
H1 CT OH 50.0 109.50 ! changed based on NMA nmodes
H1 CT OS 50.0 109.50 ! changed based on NMA nmodes
H1 CT CM 50.0 109.50 ! Junmei et al, 1999
H1 CT CY 50.0 110.00 ! Junmei et al, 1999
H1 CT CZ 50.0 110.00 ! Junmei et al, 1999
H1 CT N 50.0 109.50 ! AA general changed based on NMA nmodes
H1 CT S 50.0 109.50 ! AA cys changed based on NMA nmodes
H1 CT SH 50.0 109.50 ! AA cyx changed based on NMA nmodes
H1 CT N2 50.0 109.50 ! AA arg changed based on NMA nmodes
H1 CT NT 50.0 109.50 ! neutral amines
H2 CT H2 35.0 109.50 ! AA lys
H2 CT NS 50.0 109.50 ! changed based on NMA nmodes
H2 CT OS 50.0 109.50 ! changed based on NMA nmodes
HP CT HP 35.0 109.50 ! AA lys, ch3nh4+
HP CT N3 50.0 109.50 ! AA lys, ch3nh3+, changed based on NMA nmodes
HC CT HC 35.0 109.50 !
HC CT CM 50.0 109.50 ! changed based on NMA nmodes
HC CT CD 50.0 109.50 ! Junmei et al, 1999
HC CT CZ 50.0 110.00 ! Junmei et al, 1999
C CT H1 50.0 109.50 ! AA general changed based on NMA nmodes
C CT HP 50.0 109.50 ! AA zwitterion changed based on NMA nmodes
C CT HC 50.0 109.50 ! AA gln changed based on NMA nmodes
C CT N 63.0 110.10 ! AA general
C CT N3 80.0 111.20 ! AA amino terminal residues
C CT CT 63.0 111.10 ! AA general
C CT OS 60.0 109.50 ! Junmei et al, 1999
CA CT HC 50.0 109.50 ! AA tyr changed based on NMA nmodes
CC CT CT 63.0 113.10 ! AA his
CC CT HC 50.0 109.50 ! AA his changed based on NMA nmodes
CM CT CT 63.0 111.00 ! Junmei et al, 1999 (last change: Mar24,99)
CM CT OS 50.0 109.50 ! Junmei et al, 1999
CT CT CT 40.0 109.50 !
CT CT HC 50.0 109.50 ! changed based on NMA nmodes
CT CT H1 50.0 109.50 ! changed based on NMA nmodes
CT CT H2 50.0 109.50 ! changed based on NMA nmodes
CT CT HP 50.0 109.50 ! changed based on NMA nmodes
CT CT NS 50.0 109.50 !
CT CT OH 50.0 109.50 !
CT CT OS 50.0 109.50 !
CT CT S 50.0 114.70 ! AA cyx (SCHERAGA JPC 79,1428)
CT CT SH 50.0 108.60 ! AA cys
CT CT CA 63.0 114.00 ! AA phe tyr (SCH JPC 79,2379)
CT CT N2 80.0 111.20 ! AA arg (JCP 76, 1439)
CT CT N 80.0 109.70 ! AA ala, general (JACS 94, 2657)
CT CT N3 80.0 111.20 ! AA lys (JCP 76, 1439)
CT CT NT 80.0 111.20 ! neutral amines
CT CT CY 63.0 110.00 ! Junmei et al, 1999
CT CT CZ 63.0 110.00 ! Junmei et al, 1999
CS CT CT 63.0 115.60 ! AA trp
CS CT HC 50.0 109.50 ! AA trp changed based on NMA nmodes
OS CT OS 160.0 101.00 ! Junmei et al, 1999
OS CT CY 50.0 110.00 ! Junmei et al, 1999
OS CT CZ 50.0 110.00 ! Junmei et al, 1999
OS CT NS 50.0 109.50 !
F CT F 77.0 109.10 ! JCC,13,(1992),963;
F CT H1 50.0 109.50 ! JCC,13,(1992),963;
F CT CT 50.0 109.00 !
F CT H2 50.0 109.50 !
Cl CT CT 50.0 108.50 ! (6-31g* opt value)
Cl CT H1 50.0 108.50 ! (6-31g* opt value)
Br CT CT 50.0 108.00 ! Junmei et al 99
Br CT H1 50.0 106.50 ! Junmei et al 99
I CT CT 50.0 106.00 ! Junmei et al,99
CT CC NA 70.0 120.00 ! AA his
CT CC CV 70.0 120.00 ! AA his
CT CC NB 70.0 120.00 ! AA his
CV CC NA 70.0 120.00 ! AA his
CW CC NA 70.0 120.00 ! AA his
CW CC NB 70.0 120.00 ! AA his
CT CC CW 70.0 120.00 ! AA his
H5 CR NA 50.0 120.00 ! AA his
H5 CR NB 50.0 120.00 ! AA his
NA CR NA 70.0 120.00 ! AA his
NA CR NB 70.0 120.00 ! AA his
CC CV H4 50.0 120.00 ! AA his
CC CV NB 70.0 120.00 ! AA his
H4 CV NB 50.0 120.00 ! AA his
CC CW H4 50.0 120.00 ! AA his
CC CW NA 70.0 120.00 ! AA his
CS CW H4 50.0 120.00 ! AA trp
CS CW NA 70.0 108.70 ! AA trp
H4 CW NA 50.0 120.00 ! AA his
CB CS CT 70.0 128.60 ! AA trp
CB CS CW 63.0 106.40 ! changed from 85.0 bsd on C6H6 nmodes; AA trp
CT CS CW 70.0 125.00 ! AA trp
CA CN CB 63.0 122.70 ! changed from 85.0 bsd on C6H6 nmodes; AA trp
CA CN NA 70.0 132.80 ! AA trp
CB CN NA 70.0 104.40 ! AA trp
CT CY NY 80.0 180.00 ! Junmei et al, 1999
CT CZ CZ 80.0 180.00 ! Junmei et al, 1999
CZ CZ HZ 50.0 180.00 ! Junmei et al, 1999
C N CT 50.0 121.90 ! AA general
C N H 50.0 120.00 ! AA general, gln, asn,changed based on NMA nmodes
CT N H 50.0 118.04 ! AA general, changed based on NMA nmodes
CT N CT 50.0 118.00 ! AA pro (DETAR JACS 99,1232)
H N H 35.0 120.00 ! ade,cyt,gua,gln,asn **
C NS CM 70.0 121.60 !
C NS CT 70.0 117.60 !
C NS H 50.0 119.20 ! changed based on NMA nmodes
CB NS CK 70.0 105.40 !
CB NS CT 70.0 125.80 !
CB NS H 50.0 125.80 ! for unmethylated n.a. bases,chngd bsd NMA nmodes
CK NS CT 70.0 128.80 !
CK NS H 50.0 128.80 ! for unmethylated n.a. bases,chngd bsd NMA nmodes
CM NS CT 70.0 121.20 !
CM NS H 50.0 121.20 ! for unmethylated n.a. bases,chngd bsd NMA nmodes
CA N2 H 50.0 120.00 !
CA N2 CT 50.0 123.20 ! AA arg
CT N2 H 50.0 118.40 ! AA arg
H N2 H 35.0 120.00 !
CT N3 H 50.0 109.50 ! AA lys, changed based on NMA nmodes
CT N3 CT 50.0 109.50 ! AA pro/nt
H N3 H 35.0 109.50 ! AA lys, AA(end)
CT NT H 50.0 109.50 ! neutral amines
CT NT CT 50.0 109.50 ! neutral amines
H NT H 35.0 109.50 ! neutral amines
C NA C 70.0 126.40 !
C NA CA 70.0 125.20 !
C NA H 50.0 116.80 ! changed based on NMA nmodes
CA NA H 50.0 118.00 ! changed based on NMA nmodes
CC NA CR 70.0 120.00 ! AA his
CC NA H 50.0 120.00 ! AA his, changed based on NMA nmodes
CR NA CW 70.0 120.00 ! AA his
CR NA H 50.0 120.00 ! AA his, changed based on NMA nmodes
CW NA H 50.0 120.00 ! AA his, changed based on NMA nmodes
CN NA CW 70.0 111.60 ! AA trp
CN NA H 50.0 123.10 ! AA trp, changed based on NMA nmodes
CB NB CK 70.0 103.80 !
CC NB CR 70.0 117.00 ! AA his
CR NB CV 70.0 117.00 ! AA his
C NC CA 70.0 120.50 !
CA NC CB 70.0 112.20 !
CA NC CQ 70.0 118.60 !
CB NC CQ 70.0 111.00 !
C OH HO 50.0 113.00 ! (not used in tyr anymore)
CA OH HO 50.0 113.00 ! replacement in tyr
CT OH HO 55.0 108.50 !
HO OH P 45.0 108.50 !
C OS CT 60.0 117.00 ! Junmei et al, 1999
CM OS CT 60.0 117.00 ! Junmei et al, 1999
CT OS CT 60.0 109.50 !
CT OS P 100.0 120.50 !
P OS P 100.0 120.50 !
O2 P OH 45.0 108.23 !
O2 P O2 140.0 119.90 !
O2 P OS 100.0 108.23 !
OH P OS 45.0 102.60 !
OS P OS 45.0 102.60 !
CT S CT 62.0 98.90 ! AA met
CT S S 68.0 103.70 ! AA cyx (SCHERAGA JPC 79,1428)
CT SH HS 43.0 96.00 ! changed from 44.0 based on methanethiol nmodes
HS SH HS 35.0 92.07 ! AA cys
CB NB LP 150.0 126.0 ! NA
CC NB LP 150.0 126.0 ! his,NA
CK NB LP 150.0 126.0 ! NA
CR NB LP 150.0 126.0 ! his,NA
CV NB LP 150.0 126.0 ! his,NA
C NC LP 150.0 120.0 ! NA
CA NC LP 150.0 120.0 ! NA
CB NC LP 150.0 120.0 ! NA
CQ NC LP 150.0 120.0 ! NA
CT N3 LP 150.0 109.5 ! in neutral lysine
H N3 LP 150.0 109.5 ! in neutral lysine
CT NT LP 150.0 109.5 !
H NT LP 150.0 109.5 !
C O LP 150.0 120.0 !
LP O LP 150.0 120.0 !
C OH LP 150.0 120.0 !
CT OH LP 150.0 109.5 !
HO OH LP 150.0 109.5 !
LP OH LP 150.0 109.5 !
C OS LP 150.0 109.5 !
CM OS LP 150.0 109.5 ! methyl vinyl ether
CT OS LP 150.0 109.5 !
LP OS LP 150.0 109.5 !
CT S LP 150.0 90.0 ! cys,cyx,met
CT SH LP 150.0 90.0 ! cys,cyx,met
P OS LP 150.0 109.5 ! NA
LP S LP 150.0 180.0 ! cys,cyx,met
LP SH LP 150.0 180.0 ! cys,cyx,met
HS SH LP 150.0 90.0 ! cys
C CT N2 80.0 111.2 ! angle for SYR lam81
PHI
X C C X 3.62500000 2 180.0 ! Junmei et al, 1999
X C CA X 3.62500000 2 180.0 ! intrpol.bsd.on C6H6
X C CB X 3.00000000 2 180.0 ! intrpol.bsd.on C6H6
X C CM X 2.17500000 2 180.0 ! intrpol.bsd.on C6H6
X C CT X 0.00000000 2 0.000 ! JCC,7,(1986),230
X C N X 2.50000000 2 180.0 ! AA,NMA
X C NS X 1.45000000 2 180.0 ! JCC,7,(1986),230
X C NA X 1.35000000 2 180.0 ! JCC,7,(1986),230
X C NC X 4.00000000 2 180.0 ! JCC,7,(1986),230
X C O X 2.80000000 2 180.0 ! Junmei et al, 1999
X C OH X 2.30000000 2 180.0 ! Junmei et al, 1999
X C OS X 2.70000000 2 180.0 ! Junmei et al, 1999
X CA CA X 3.62500000 2 180.0 ! intrpol.bsd.on C6H6
X CA CB X 3.50000000 2 180.0 ! intrpol.bsd.on C6H6
X CA CM X 2.55000000 2 180.0 ! intrpol.bsd.on C6H6
X CA CN X 3.62500000 2 180.0 ! reinterpolated 93'
X CA CT X 0.00000000 2 0.000 ! JCC,7,(1986),230
X CA N2 X 2.40000000 2 180.0 ! reinterpolated 93'
X CA NA X 1.50000000 2 180.0 ! JCC,7,(1986),230
X CA NC X 4.80000000 2 180.0 ! JCC,7,(1986),230
X CA OH X 0.90000000 2 180.0 ! Junmei et al, 99
X CB CB X 5.45000000 2 180.0 ! intrpol.bsd.on C6H6
X CB CN X 3.00000000 2 180.0 ! reinterpolated 93'
X CB NS X 1.65000000 2 180.0 ! JCC,7,(1986),230
X CB NB X 2.55000000 2 180.0 ! JCC,7,(1986),230
X CB NC X 4.15000000 2 180.0 ! JCC,7,(1986),230
X CC CT X 0.00000000 2 0.000 ! JCC,7,(1986),230
X CC CV X 5.15000000 2 180.0 ! intrpol.bsd.on C6H6
X CC CW X 5.37500000 2 180.0 ! intrpol.bsd.on C6H6
X CC NA X 1.40000000 2 180.0 ! JCC,7,(1986),230
X CC NB X 2.40000000 2 180.0 ! JCC,7,(1986),230
X CD CD X 1.00000000 2 180.0 ! Junmei et al, 1999
X CD CT X 0.00000000 2 0.000 ! Junmei et al, 1999
X CD CM X 6.65000000 2 180.0 ! Junmei et al, 1999
X CK NS X 1.70000000 2 180.0 ! JCC,7,(1986),230
X CK NB X 10.0000000 2 180.0 ! JCC,7,(1986),230
X CM CM X 6.65000000 2 180.0 ! intrpol.bsd.on C6H6
X CM CT X 0.00000000 3 0.000 ! JCC,7,(1986),230
X CM NS X 1.85000000 2 180.0 ! JCC,7,(1986),230
X CM OS X 1.05000000 2 180.0 ! Junmei et al, 1999
X CN NA X 1.52500000 2 180.0 ! reinterpolated 93'
X CQ NC X 6.80000000 2 180.0 ! JCC,7,(1986),230
X CT CT X 0.15555556 3 0.000 ! JCC,7,(1986),230
X CT CY X 0.00000000 1 0.000 ! Junmei et al, 1999
X CT CZ X 0.00000000 1 0.000 ! Junmei et al, 1999
X CT N X 0.00000000 2 0.000 ! JCC,7,(1986),230
X CT NS X 0.00000000 2 0.000 ! JCC,7,(1986),230
X CT N2 X 0.00000000 3 0.000 ! JCC,7,(1986),230
X CT NT X 0.30000000 3 0.000 ! Junmei et al, 1999
X CT N3 X 0.15555556 3 0.000 ! JCC,7,(1986),230
X CT OH X 0.16666667 3 0.000 ! JCC,7,(1986),230
X CT OS X 0.38333333 3 0.000 ! JCC,7,(1986),230
X CT S X 0.33333333 3 0.000 ! JCC,7,(1986),230
X CT SH X 0.25000000 3 0.000 ! JCC,7,(1986),230
X CS CB X 1.67500000 2 180.0 ! intrpol.bsd.onC6H6aa
X CS CT X 0.00000000 2 0.000 ! JCC,7,(1986),230
X CS CW X 6.52500000 2 180.0 ! intrpol.bsd.on C6H6
X CR NA X 2.32500000 2 180.0 ! JCC,7,(1986),230
X CR NB X 5.00000000 2 180.0 ! JCC,7,(1986),230
X CV NB X 2.40000000 2 180.0 ! JCC,7,(1986),230
X CW NA X 1.50000000 2 180.0 ! JCC,7,(1986),230
X OH P X 0.25000000 3 0.000 ! JCC,7,(1986),230
X OS P X 0.25000000 3 0.000 ! JCC,7,(1986),230
N CT C N 0.00000000 4 0.0 ! Simerling (2006)
N CT C N 0.55000000 3 180.0 ! Simerling (2006)
N CT C N 1.58000000 2 180.0 ! Simerling (2006)
N CT C N 0.45000000 1 180.0 ! Simerling (2006)
C N CT C 0.00000000 4 0.0 ! Simerling (2006)
C N CT C 0.42000000 3 0.0 ! Simerling (2006)
C N CT C 0.27000000 2 0.0 ! Simerling (2006)
C N CT C 0.00000000 1 0.000 ! Simerling (2006)
CT CT N C 0.00000000 4 0.000 ! Simerling (2006)
CT CT N C 0.40000000 3 0.000 ! Simerling (2006)
CT CT N C 2.00000000 2 0.000 ! Simerling (2006)
CT CT N C 2.00000000 1 0.000 ! Simerling (2006)
CT CT C N 0.00000000 4 0.000 ! Simerling (2006)
CT CT C N 0.40000000 3 0.000 ! Simerling (2006)
CT CT C N 0.20000000 2 0.000 ! Simerling (2006)
CT CT C N 0.20000000 1 0.000 ! Simerling (2006)
H N C O 2.50000000 2 180.0 ! JCC,7,(1986),230
H N C O 2.00000000 1 0.000 ! J.C.cistrans-NMA DE
CT S S CT 3.50000000 2 0.000 ! JCC,7,(1986),230
CT S S CT 0.60000000 3 0.000 ! JCC,7,(1986),230
OH P OS CT 0.25000000 3 0.000 ! JCC,7,(1986),230
OH P OS CT 1.20000000 2 0.000 ! gg&gt ene.631g*/mp2
OS P OS CT 0.25000000 3 0.000 ! JCC,7,(1986),230
OS P OS CT 1.20000000 2 0.000 ! gg&gt ene.631g*/mp2
H1 CT C O 0.80000000 1 0.000 ! Junmei et al, 1999
H1 CT C O 0.08000000 3 180.0 ! Junmei et al, 1999
HC CT C O 0.80000000 1 0.000 ! Junmei et al, 1999
HC CT C O 0.08000000 3 180.0 ! Junmei et al, 1999
HC CT CT HC 0.15000000 3 0.000 ! Junmei et al, 1999
HC CT CT CT 0.16000000 3 0.000 ! Junmei et al, 1999
HC CT CM CM 0.38000000 3 180.0 ! Junmei et al, 1999
HC CT CM CM 1.15000000 1 0.000 ! Junmei et al, 1999
HO OH CT CT 0.16000000 3 0.000 ! Junmei et al, 1999
HO OH CT CT 0.25000000 1 0.000 ! Junmei et al, 1999
HO OH C O 2.30000000 2 180.0 ! Junmei et al, 1999
HO OH C O 1.90000000 1 0.000 ! Junmei et al, 1999
CM CM C O 2.17500000 2 180.0 ! Junmei et al, 1999
CM CM C O 0.30000000 3 0.000 ! Junmei et al, 1999
CT CM CM CT 6.65000000 2 180.0 ! Junmei et al, 1999
CT CM CM CT 1.90000000 1 180.0 ! Junmei et al, 1999
CT CT CT CT 0.18000000 3 0.000 ! Junmei et al, 1999
CT CT CT CT 0.25000000 2 180.0 ! Junmei et al, 1999
CT CT CT CT 0.20000000 1 180.0 ! Junmei et al, 1999
CT CT NT CT 0.30000000 3 0.000 ! Junmei et al, 1999
CT CT NT CT 0.48000000 2 180.0 ! Junmei et al, 1999
CT CT OS CT 0.38300000 3 0.000 !
CT CT OS CT 0.10000000 2 180.0 !
CT CT OS C 0.38300000 3 0.000 ! Junmei et al, 1999
CT CT OS C 0.80000000 1 180.0 ! Junmei et al, 1999
CT OS CT OS 0.10000000 3 0.000 ! Junmei et al, 1999
CT OS CT OS 0.85000000 2 180.0 ! Junmei et al, 1999
CT OS CT OS 1.35000000 1 180.0 ! Junmei et al, 1999
CT OS CT NS 0.38300000 3 0.000 ! parm98.dat, TC,PC,PAK
CT OS CT NS 0.65000000 2 0.000 ! Piotr et al.
CT CZ CZ HZ 0.00000000 1 0.000 ! Junmei et al, 1999
O C OS CT 2.70000000 2 180.0 ! Junmei et al, 1999
O C OS CT 1.40000000 1 180.0 ! Junmei et al, 1999
OS CT NS CK 0.00000000 2 0.000 ! parm98, TC,PC,PAK
OS CT NS CK 2.50000000 1 0.000 ! parm98, TC,PC,PAK
OS CT NS CM 0.00000000 2 0.000 ! parm98, TC,PC,PAK
OS CT NS CM 2.50000000 1 0.000 ! parm98, TC,PC,PAK
OS CT CT OS 0.14400000 3 0.000 ! parm98, TC,PC,PAK
OS CT CT OS 1.17500000 2 0.000 ! Piotr et al.
OS CT CT OH 0.14400000 3 0.000 ! parm98, TC,PC,PAK
OS CT CT OH 1.17500000 2 0.000 ! parm98, TC,PC,PAK
OH CT CT OH 0.14400000 3 0.000 ! parm98, TC,PC,PAK
OH CT CT OH 1.17500000 2 0.000 ! parm98, TC,PC,PAK
F CT CT F 1.20000000 1 180.0 ! Junmei et al, 1999
Cl CT CT Cl 0.45000000 1 180.0 ! Junmei et al, 1999
Br CT CT Br 0.00000000 1 180.0 ! Junmei et al, 1999
H1 CT CT OS 0.25000000 1 0.000 ! Junmei et al, 1999
H1 CT CT OH 0.25000000 1 0.000 ! Junmei et al, 1999
H1 CT CT F 0.19000000 1 0.000 ! Junmei et al, 1999
H1 CT CT Cl 0.25000000 1 0.000 ! Junmei et al, 1999
H1 CT CT Br 0.55000000 1 0.000 ! Junmei et al, 1999
HC CT CT OS 0.25000000 1 0.000 ! Junmei et al, 1999
HC CT CT OH 0.25000000 1 0.000 ! Junmei et al, 1999
HC CT CT F 0.19000000 1 0.000 ! Junmei et al, 1999
HC CT CT Cl 0.25000000 1 0.000 ! Junmei et al, 1999
HC CT CT Br 0.55000000 1 0.000 ! Junmei et al, 1999
H1 CT NT LP 0.00000000 3 0.000 !
CT CT NT LP 0.00000000 3 0.000 !
CT C N LP 0.00000000 2 180.0 !
O C N LP 0.00000000 2 180.0 !
H1 CT OH LP 0.00000000 3 0.0 !
CT CT OH LP 0.00000000 3 0.0 !
H1 CT OS LP 0.00000000 3 0.0 !
H2 CT OS LP 0.00000000 3 0.0 !
CT CT OS LP 0.00000000 3 0.0 !
CM CM OS LP 0.00000000 2 180.0 !
HA CM OS LP 0.00000000 2 180.0 !
H4 CM OS LP 0.00000000 2 180.0 !
IMPHI
! the original section has AMBER-like parameters which is not compatible with the CHARMM improper term and should be skipped - lam81
!X X C O 10.5 2 180.0 ! JCC,7,(1986),230
!X O2 C O2 10.5 2 180.0 ! JCC,7,(1986),230
!X X N H 1.0 2 180.0 ! JCC,7,(1986),230
!X X N2 H 1.0 2 180.0 ! JCC,7,(1986),230
!X X NA H 1.0 2 180.0 ! JCC,7,(1986),230
!X N2 CA N2 10.5 2 180.0 ! JCC,7,(1986),230
!X CT N CT 1.0 2 180.0 ! JCC,7,(1986),230
!X X CA HA 1.1 2 180.0 ! bsd.on C6H6 nmodes
!X X CW H4 1.1 2 180.0
!X X CR H5 1.1 2 180.0
!X X CV H4 1.1 2 180.0
!X X CQ H5 1.1 2 180.0
!X X CK H5 1.1 2 180.0
!X X CM H4 1.1 2 180.0
!X X CM HA 1.1 2 180.0
!X X CA H4 1.1 2 180.0 ! bsd.on C6H6 nmodes
!X X CA H5 1.1 2 180.0 ! bsd.on C6H6 nmodes
!CK CB NS CT 1 2 180.0
!CM C NS CT 1 2 180.0 ! dac guess, 9/94
!CM C CM CT 1.1 2 180.0 !
!CT O C OH 10.5 2 180.0
!NA CV CC CT 1.1 2 180.0 !
!NB CW CC CT 1.1 2 180.0 !
!NA CW CC CT 1.1 2 180.0 !
!CW CB CS CT 1.1 2 180.0 !
!CA CA CA CT 1.1 2 180.0 !
!C CM CM CT 1.1 2 180.0 ! dac guess, 9/94
!NC CM CA N2 1.1 2 180.0 ! dac guess, 9/94
!CB NC CA N2 1.1 2 180.0 ! dac, 10/94
!NA NC CA N2 1.1 2 180.0 ! dac, 10/94
!CA CA C OH 1.1 2 180.0 ! (not used in tyr!)
!CA CA CA OH 1.1 2 180.0 ! in tyr
!H5 O C OH 1.1 2 180.0 ! Junmei et al.1999
!H5 O C OS 1.1 2 180.0 !
!CM CT CM HA 1.1 2 180.0 ! Junmei et al.1999
!CA CA CA Br 1.1 2 180.0 ! Junmei et al.1999
!CM H4 C O 1.1 2 180.0 ! Junmei et al.1999
!C CT N H 1.1 2 180.0 ! Junmei et al.1999
!C CT N O 1.1 2 180.0 ! Junmei et al.1999
C X X O2 96.0 0 0.0 ! lam81 from CHARMM
!
! Note: the HO and HX parameters, although zero in Cornell et al.
! should not have a 0.0 vdw radius in CHARMM to avoid difficulties
! with the 0.0/0.0 in the FAST OFF van der Waal code...
!
! NOTE: the defaults chosen here are to match AMBER. It is not
! recommended that users actually run with GROUP based truncation
! and a switch. Better would be ATOM based FSHIFT VSHIFT
NONBONDED NBXMOD 5 GROUP SWITCH CDIEL -
CUTNB 14.0 CTOFNB 12.0 CTONNB 10.0 EPS 1.0 E14FAC 0.83333333 WMIN 1.4
! Emin Rmin/2 Emin/2 Rmin (for 1-4's)
! (kcal/mol) (A)
H 0.0 -0.015700 0.600000 0.0 -0.0078500 0.600000 ! Ferguson base pair geom.
HO 0.0 -0.000000 0.000000 0.0 -0.0000000 0.000000 ! OPLS Jorgensen, JACS,110,(1988),1657
HS 0.0 -0.015700 0.600000 0.0 -0.0078500 0.600000 ! W. Cornell CH3SH --> CH3OH FEP
HC 0.0 -0.015700 1.487000 0.0 -0.0078500 1.487000 ! OPLS
H1 0.0 -0.015700 1.387000 0.0 -0.0078500 1.387000 ! Veenstra et al JCC,8,(1992),963
H2 0.0 -0.015700 1.287000 0.0 -0.0078500 1.287000 ! Veenstra et al JCC,8,(1992),963
H3 0.0 -0.015700 1.187000 0.0 -0.0078500 1.187000 ! Veenstra et al JCC,8,(1992),963
HP 0.0 -0.015700 1.100000 0.0 -0.0078500 1.100000 ! Veenstra et al JCC,8,(1992),963
HA 0.0 -0.015000 1.459000 0.0 -0.0075000 1.459000 ! Spellmeyer
H4 0.0 -0.015000 1.409000 0.0 -0.0075000 1.409000 ! Spellmeyer, one electrowithdr. neighbor
H5 0.0 -0.015000 1.359000 0.0 -0.0075000 1.359000 ! Spellmeyer, two electrowithdr. neighbor
HX 0.0 -0.046000 0.224500 0.0 -0.0230000 0.224500 ! TIP3P water model from CHARMM lam81
HY 0.0 -0.000000 0.000000 0.0 -0.0000000 0.000000 ! H3O+, JPCB,105,(2001),11131 - lam81
HZ 0.0 -0.015000 1.459000 0.0 -0.0075000 1.459000 ! H bonded to sp C (Howard et al JCC 16)
O 0.0 -0.210000 1.661200 0.0 -0.1050000 1.661200 ! OPLS
O2 0.0 -0.210000 1.661200 0.0 -0.1050000 1.661200 ! OPLS
OX 0.0 -0.152100 1.768200 0.0 -0.0760500 1.768200 ! TIP3P water model from CHARMM lam81
OY 0.0 -0.152100 1.768200 0.0 -0.0760500 1.768200 ! H3O+, JPCB,105,(2001),11131 - lam81
OH 0.0 -0.210400 1.721000 0.0 -0.1052000 1.721000 ! OPLS
OS 0.0 -0.170000 1.683700 0.0 -0.0850000 1.683700 ! OPLS ether
CS 0.0 -0.086000 1.908000 0.0 -0.0430000 1.908000 ! Spellmeyer
CT 0.0 -0.109400 1.908000 0.0 -0.0547000 1.908000 ! Spellmeyer
C 0.0 -0.086000 1.908000 0.0 -0.0430000 1.908000 ! OPLS
CA 0.0 -0.086000 1.908000 0.0 -0.0430000 1.908000 ! OPLS
CM 0.0 -0.086000 1.908000 0.0 -0.0430000 1.908000 ! OPLS
CB 0.0 -0.086000 1.908000 0.0 -0.0430000 1.908000 ! OPLS
CC 0.0 -0.086000 1.908000 0.0 -0.0430000 1.908000 ! OPLS
CN 0.0 -0.086000 1.908000 0.0 -0.0430000 1.908000 ! OPLS
CK 0.0 -0.086000 1.908000 0.0 -0.0430000 1.908000 ! OPLS
CQ 0.0 -0.086000 1.908000 0.0 -0.0430000 1.908000 ! OPLS
CW 0.0 -0.086000 1.908000 0.0 -0.0430000 1.908000 ! OPLS
CV 0.0 -0.086000 1.908000 0.0 -0.0430000 1.908000 ! OPLS
CR 0.0 -0.086000 1.908000 0.0 -0.0430000 1.908000 ! OPLS
CY 0.0 -0.086000 1.908000 0.0 -0.0430000 1.908000 ! OPLS
CD 0.0 -0.086000 1.908000 0.0 -0.0430000 1.908000 ! OPLS
CZ 0.0 -0.086000 1.908000 0.0 -0.0430000 1.908000 ! OPLS
N* 0.0 -0.170000 1.824000 0.0 -0.0850000 1.824000 ! OPLS
! NY 0.0 -0.170000 1.824000 0.0 -0.0850000 1.824000 ! N in nitrile
S 0.0 -0.250000 2.000000 0.0 -0.1250000 2.000000 ! W. Cornell CH3SH and CH3SCH3 FEP's
SH 0.0 -0.250000 2.000000 0.0 -0.1250000 2.000000 ! W. Cornell CH3SH and CH3SCH3 FEP's
P 0.0 -0.200000 2.100000 0.0 -0.1000000 2.100000 ! JCC,7,(1986),230;
IM 0.0 -0.100000 2.470000 0.0 -0.0500000 2.470000 ! Cl- Smith & Dang, JCP 1994,100:5,3757
Li 0.0 -0.018300 1.137000 0.0 -0.0091500 1.137000 ! Li+ Aqvist JPC 1990,94,8021. (adapted)
IP 0.0 -0.002770 1.868000 0.0 -0.0013850 1.868000 ! Na+ Aqvist JPC 1990,94,8021. (adapted)
K 0.0 -0.000328 2.658000 0.0 -0.0001640 2.658000 ! K+ Aqvist JPC 1990,94,8021. (adapted)
Rb 0.0 -0.000170 2.956000 0.0 -0.0000850 2.956000 ! Rb+ Aqvist JPC 1990,94,8021. (adapted)
Es 0.0 -0.000081 3.395000 0.0 -0.0000403 3.395000 ! Cs+ Aqvist JPC 1990,94,8021. (adapted)
MG 0.0 -0.894700 0.792600 0.0 -0.4473500 0.792600 ! Mg2+ Aqvist JPC 1990,94,8021.(adapted)
C0 0.0 -0.459789 1.713100 0.0 -0.2298945 1.713100 ! Ca2+ Aqvist JPC 1990,94,8021.(adapted)
Zn 0.0 -0.012500 1.100000 0.0 -0.0062500 1.100000 ! Zn2+, Merz,PAK, JACS,113,8262,(1991)
F 0.0 -0.061000 1.750000 0.0 -0.0305000 1.750000 ! Gough et al. JCC 13,(1992),963.
Cl 0.0 -0.265000 1.948000 0.0 -0.1325000 1.948000 ! Fox, JPCB,102,8070,(98),flex.mdl CHCl3
Br 0.0 -0.320000 2.220000 0.0 -0.1600000 2.220000 ! Junmei(?)
I 0.0 -0.400000 2.350000 0.0 -0.2000000 2.350000 ! JCC,7,(1986),230;
IB 0.0 -0.100000 5.000000 0.0 -0.0500000 5.000000 ! solvated ion for vacuum approximation
LP 0.0 -0.000000 0.000000 0.0 -0.0000000 0.000000 ! lone pair
N2 0.0 -0.170000 1.824000 0.0 -0.0850000 1.824000 ! OPLS lam81
END
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