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Ole Schütt 2021-03-11 15:21:28 +01:00 • committed by Ole Schütt
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172
tests/Fist/sample_pot/par_all22_prot.inp
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@ -48,16 +48,16 @@ C C 600.000 1.3350 ! ALLOW ARO HEM
! Heme vinyl substituent (KK, from propene (JCS))
CA CA 305.000 1.3750 ! ALLOW ARO
! benzene, JES 8/25/89
CE1 CE1 440.000 1.3400 !
! for butene; from propene, yin/adm jr., 12/95
CE1 CE2 500.000 1.3420 !
! for propene, yin/adm jr., 12/95
CE1 CT2 365.000 1.5020 !
! for butene; from propene, yin/adm jr., 12/95
CE1 CT3 383.000 1.5040 !
! for butene, yin/adm jr., 12/95
CE2 CE2 510.000 1.3300 !
! for ethene, yin/adm jr., 12/95
CE1 CE1 440.000 1.3400 !
! for butene; from propene, yin/adm jr., 12/95
CE1 CE2 500.000 1.3420 !
! for propene, yin/adm jr., 12/95
CE1 CT2 365.000 1.5020 !
! for butene; from propene, yin/adm jr., 12/95
CE1 CT3 383.000 1.5040 !
! for butene, yin/adm jr., 12/95
CE2 CE2 510.000 1.3300 !
! for ethene, yin/adm jr., 12/95
CP1 C 250.000 1.4900 ! ALLOW PRO
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP1 CC 250.000 1.4900 ! ALLOW PRO
@ -162,10 +162,10 @@ HA CT3 322.000 1.1110 ! ALLOW ALI
! alkane update, adm jr., 3/2/92
HA CY 330.000 1.0800 ! ALLOW ARO
! JWK 05/14/91 new r0 from indole
HE1 CE1 360.500 1.1000 !
! for propene, yin/adm jr., 12/95
HE2 CE2 365.000 1.1000 !
! for ethene, yin/adm jr., 12/95
HE1 CE1 360.500 1.1000 !
! for propene, yin/adm jr., 12/95
HE2 CE2 365.000 1.1000 !
! for ethene, yin/adm jr., 12/95
HB CP1 330.000 1.0800 ! ALLOW PRO
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HB CT1 330.000 1.0800 ! ALLOW PEP
@ -336,14 +336,14 @@ ANGLES
!
CA CA CA 40.000 120.00 35.00 2.41620 ! ALLOW ARO
! JES 8/25/89
CE1 CE1 CT3 48.00 123.50 !
! for 2-butene, yin/adm jr., 12/95
CE1 CT2 CT3 32.00 112.20 !
! for 1-butene; from propene, yin/adm jr., 12/95
CE2 CE1 CT2 48.00 126.00 !
! for 1-butene; from propene, yin/adm jr., 12/95
CE2 CE1 CT3 47.00 125.20 !
! for propene, yin/adm jr., 12/95
CE1 CE1 CT3 48.00 123.50 !
! for 2-butene, yin/adm jr., 12/95
CE1 CT2 CT3 32.00 112.20 !
! for 1-butene; from propene, yin/adm jr., 12/95
CE2 CE1 CT2 48.00 126.00 !
! for 1-butene; from propene, yin/adm jr., 12/95
CE2 CE1 CT3 47.00 125.20 !
! for propene, yin/adm jr., 12/95
CP1 N C 60.000 117.0000 ! ALLOW PRO
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP2 CP1 C 52.000 112.3000 ! ALLOW PRO
@ -584,8 +584,8 @@ HA CT2 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
! adm jr. 4/05/91, for asn,asp,gln,glu and cters
HA CT2 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
! adm jr. 5/02/91, acetic acid pure solvent
HA CT2 CE1 45.00 111.50 !
! for 1-butene; from propene, yin/adm jr., 12/95
HA CT2 CE1 45.00 111.50 !
! for 1-butene; from propene, yin/adm jr., 12/95
HA CT2 CPB 50.000 109.5000 ! ALLOW HEM
! Heme (6-liganded): substituents (KK 05/13/91)
HA CT2 CPH1 33.430 109.5000 ! ALLOW ARO
@ -608,8 +608,8 @@ HA CT3 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
! adm jr. 4/05/91, for asn,asp,gln,glu and cters
HA CT3 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
! adm jr. 5/02/91, acetic acid pure solvent
HA CT3 CE1 42.00 111.50 !
! for 2-butene, yin/adm jr., 12/95
HA CT3 CE1 42.00 111.50 !
! for 2-butene, yin/adm jr., 12/95
HA CT3 CPB 50.000 109.5000 ! ALLOW HEM
! Heme (6-liganded): substituents (KK 05/13/91)
HA CT3 CPH1 33.430 109.5000 ! ALLOW ARO
@ -628,20 +628,20 @@ HA CY CA 20.000 126.40 25.00 2.18600 ! ALLOW ARO
! JWK 05/14/91 new theta0 and r0UB from indole
HA CY CPT 32.000 126.40 25.00 2.25500 ! ALLOW ARO
! JWK 05/14/91 new theta0 and r0UB from indole
HE1 CE1 CE1 52.00 119.50 !
! for 2-butene, yin/adm jr., 12/95
HE1 CE1 CE2 42.00 118.00 !
! for propene, yin/adm jr., 12/95
HE1 CE1 CT2 40.00 116.00 !
! for 1-butene; from propene, yin/adm jr., 12/95
HE1 CE1 CT3 22.00 117.00 !
! for propene, yin/adm jr., 12/95
HE2 CE2 CE1 45.00 120.50 !
! for propene, yin/adm jr., 12/95
HE2 CE2 CE2 55.50 120.50 !
! for ethene, yin/adm jr., 12/95
HE2 CE2 HE2 19.00 119.00 !
! for propene, yin/adm jr., 12/95
HE1 CE1 CE1 52.00 119.50 !
! for 2-butene, yin/adm jr., 12/95
HE1 CE1 CE2 42.00 118.00 !
! for propene, yin/adm jr., 12/95
HE1 CE1 CT2 40.00 116.00 !
! for 1-butene; from propene, yin/adm jr., 12/95
HE1 CE1 CT3 22.00 117.00 !
! for propene, yin/adm jr., 12/95
HE2 CE2 CE1 45.00 120.50 !
! for propene, yin/adm jr., 12/95
HE2 CE2 CE2 55.50 120.50 !
! for ethene, yin/adm jr., 12/95
HE2 CE2 HE2 19.00 119.00 !
! for propene, yin/adm jr., 12/95
HB CP1 C 50.000 112.0000 ! ALLOW PEP PRO
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HB CP1 CC 50.000 112.0000 ! ALLOW PEP PRO
@ -1057,14 +1057,14 @@ CD CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL
! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
CD CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL
! Alanine dipeptide; NMA; acetate; etc. backbon adm jr., 3/3/93c
CE1 CE1 CT3 HA 0.0300 3 0.00 !
! for butene, yin/adm jr., 12/95
CE2 CE1 CT2 CT3 0.5000 3 0.00 !
! for butene, yin/adm jr., 12/95
CE2 CE1 CT2 HA 0.1200 3 0.00 !
! for butene, yin/adm jr., 12/95
CE2 CE1 CT3 HA 0.0500 3 180.00 !
! for propene, yin/adm jr., 12/95
CE1 CE1 CT3 HA 0.0300 3 0.00 !
! for butene, yin/adm jr., 12/95
CE2 CE1 CT2 CT3 0.5000 3 0.00 !
! for butene, yin/adm jr., 12/95
CE2 CE1 CT2 HA 0.1200 3 0.00 !
! for butene, yin/adm jr., 12/95
CE2 CE1 CT3 HA 0.0500 3 180.00 !
! for propene, yin/adm jr., 12/95
CP1 C N CP1 2.7500 2 180.00 ! ALLOW PRO
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP1 C N CP1 0.3000 4 0.00 ! ALLOW PRO
@ -1215,8 +1215,8 @@ CT3 C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP
! Gives appropriate NMA cis/trans barrier. (LK)
CT3 CA CA CA 3.1000 2 180.00 ! ALLOW ARO
! toluene, adm jr., 3/7/92
CT3 CE1 CE2 HE2 5.2000 2 180.00 !
! for propene, yin/adm jr., 12/95
CT3 CE1 CE2 HE2 5.2000 2 180.00 !
! for propene, yin/adm jr., 12/95
CT3 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO
! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2
CT3 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP
@ -1413,16 +1413,16 @@ HA CY CPT CA 3.0000 2 180.00 ! ALLOW ARO
! JWK 09/05/89
HA CY CPT CPT 3.0000 2 180.00 ! ALLOW ARO
! JWK 09/05/89
HE1 CE1 CE2 HE2 5.2000 2 180.00 !
! for propene, yin/adm jr., 12/95
HE1 CE1 CT2 HA 0.8700 3 0.00 !
! for butene, yin/adm jr., 12/95
HE1 CE1 CT2 CT3 0.1200 3 0.00 !
! for butene, yin/adm jr., 12/95
HE1 CE1 CT3 HA 0.3400 3 0.00 !
! for butene, yin/adm jr., 12/95
HE2 CE2 CE1 CT2 5.2000 2 180.00 !
! for butene, yin/adm jr., 12/95
HE1 CE1 CE2 HE2 5.2000 2 180.00 !
! for propene, yin/adm jr., 12/95
HE1 CE1 CT2 HA 0.8700 3 0.00 !
! for butene, yin/adm jr., 12/95
HE1 CE1 CT2 CT3 0.1200 3 0.00 !
! for butene, yin/adm jr., 12/95
HE1 CE1 CT3 HA 0.3400 3 0.00 !
! for butene, yin/adm jr., 12/95
HE2 CE2 CE1 CT2 5.2000 2 180.00 !
! for butene, yin/adm jr., 12/95
HB CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HB CP1 N CP3 0.1000 3 0.00 ! ALLOW PRO
@ -1823,10 +1823,10 @@ X CD OH1 X 2.0500 2 180.00 ! ALLOW PEP POL ARO ALC
! adm jr, 10/17/90, acetic acid C-Oh rotation barrier
X CD OS X 2.0500 2 180.00 ! ALLOW PEP POL
! adm jr. 3/19/92, from lipid methyl acetate
X CE1 CE1 X 5.2000 2 180.00 !
! for butene, yin/adm jr., 12/95
X CE2 CE2 X 4.9000 2 180.00 !
! for ethene, yin/adm jr., 12/95
X CE1 CE1 X 5.2000 2 180.00 !
! for butene, yin/adm jr., 12/95
X CE2 CE2 X 4.9000 2 180.00 !
! for ethene, yin/adm jr., 12/95
X CP1 C X 0.0000 6 180.00 ! ALLOW POL PEP PRO
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
X CP1 CC X 0.0000 6 180.00 ! ALLOW POL PEP
@ -1940,8 +1940,8 @@ HA CPB C C 20.0000 0 0.0000 ! ALLOW HEM ARO
! Heme (6-liganded): substituents (KK 05/13/91)
HA HA C C 20.0000 0 180.0000 ! ALLOW PEP POL ARO
! Heme vinyl substituent (KK, from propene (JCS))
HE2 HE2 CE2 CE2 3.0 0 0.00 !
! for ethene, yin/adm jr., 12/95
HE2 HE2 CE2 CE2 3.0 0 0.00 !
! for ethene, yin/adm jr., 12/95
HR1 NR1 NR2 CPH2 0.5000 0 0.0000 ! ALLOW ARO
! his, adm jr., 7/05/90
HR1 NR2 NR1 CPH2 0.5000 0 0.0000 ! ALLOW ARO
@ -2034,10 +2034,10 @@ CC 0.000000 -0.070000 2.000000 ! ALLOW PEP POL ARO
! adm jr. 3/3/92, acetic acid heat of solvation
CD 0.000000 -0.070000 2.000000 ! ALLOW POL
! adm jr. 3/19/92, acetate a.i. and dH of solvation
CE1 0.000000 -0.068000 2.090000 !
! for propene, yin/adm jr., 12/95
CE2 0.000000 -0.064000 2.080000 !
! for ethene, yin/adm jr., 12/95
CE1 0.000000 -0.068000 2.090000 !
! for propene, yin/adm jr., 12/95
CE2 0.000000 -0.064000 2.080000 !
! for ethene, yin/adm jr., 12/95
CM 0.000000 -0.110000 2.100000 ! ALLOW HEM
! Heme (6-liganded): CO ligand carbon (KK 05/13/91)
CP1 0.000000 -0.020000 2.275000 0.000000 -0.010000 1.900000 ! ALLOW ALI
@ -2089,10 +2089,10 @@ H 0.000000 -0.046000 0.224500 ! ALLOW PEP POL SUL ARO ALC
! same as TIP3P hydrogen, adm jr., 7/20/89
HA 0.000000 -0.022000 1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC
! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
HE1 0.000000 -0.031000 1.250000 !
! for propene, yin/adm jr., 12/95
HE2 0.000000 -0.026000 1.260000 !
! for ethene, yin/adm jr., 12/95
HE1 0.000000 -0.031000 1.250000 !
! for propene, yin/adm jr., 12/95
HE2 0.000000 -0.026000 1.260000 !
! for ethene, yin/adm jr., 12/95
HB 0.000000 -0.022000 1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC
! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
HC 0.000000 -0.046000 0.224500 ! ALLOW POL
@ -2110,16 +2110,16 @@ HS 0.000000 -0.100000 0.450000 ! ALLOW SUL
HT 0.000000 -0.046000 0.224500 ! ALLOW WAT
!TIP3P HYDROGEN PARAMETERS, adm jr., NBFIX obsolete
! hydrogen wildcards
!H* 0.000000 -0.046000 0.224500
!HA 0.000000 -0.022000 1.320000
!HE1 0.000000 -0.031000 1.250000
!HE2 0.000000 -0.026000 1.260000
!HB 0.000000 -0.022000 1.320000
!H* 0.000000 -0.046000 0.224500
!HA 0.000000 -0.022000 1.320000
!HE1 0.000000 -0.031000 1.250000
!HE2 0.000000 -0.026000 1.260000
!HB 0.000000 -0.022000 1.320000
!HP 0.000000 -0.030000 1.358200 0.000000 -0.030000 1.358200
!HR1 0.000000 -0.046000 0.900000
!HR2 0.000000 -0.046000 0.700000
!HR3 0.000000 -0.007800 1.468000
!HS 0.000000 -0.100000 0.450000
!HR1 0.000000 -0.046000 0.900000
!HR2 0.000000 -0.046000 0.700000
!HR3 0.000000 -0.007800 1.468000
!HS 0.000000 -0.100000 0.450000
!
N 0.000000 -0.200000 1.850000 0.000000 -0.000100 1.850000 ! ALLOW PRO
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
@ -2144,9 +2144,9 @@ NR3 0.000000 -0.200000 1.850000 ! ALLOW ARO
NY 0.000000 -0.200000 1.850000 ! ALLOW ARO
! trp, JWK
! nitrogen wildcards
!N* 0.000000 -0.200000 1.850000
!N 0.000000 -0.200000 1.850000 0.000000 -0.000100 1.850000
!NH1 0.000000 -0.200000 1.850000 0.000000 -0.200000 1.550000
!N* 0.000000 -0.200000 1.850000
!N 0.000000 -0.200000 1.850000 0.000000 -0.000100 1.850000
!NH1 0.000000 -0.200000 1.850000 0.000000 -0.200000 1.550000
!
O 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000 ! ALLOW PEP POL
! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK)

100
tests/Fist/sample_pot/par_all27_prot_lipid.inp
View file

@ -100,15 +100,15 @@ C C 600.000 1.3350 ! ALLOW ARO HEM
! Heme vinyl substituent (KK, from propene (JCS))
CA CA 305.000 1.3750 ! ALLOW ARO
! benzene, JES 8/25/89
CE1 CE1 440.000 1.3400 !
CE1 CE1 440.000 1.3400 !
! for butene; from propene, yin/adm jr., 12/95
CE1 CE2 500.000 1.3420 !
CE1 CE2 500.000 1.3420 !
! for propene, yin/adm jr., 12/95
CE1 CT2 365.000 1.5020 !
CE1 CT2 365.000 1.5020 !
! for butene; from propene, yin/adm jr., 12/95
CE1 CT3 383.000 1.5040 !
CE1 CT3 383.000 1.5040 !
! for butene, yin/adm jr., 12/95
CE2 CE2 510.000 1.3300 !
CE2 CE2 510.000 1.3300 !
! for ethene, yin/adm jr., 12/95
CP1 C 250.000 1.4900 ! ALLOW PRO
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
@ -214,9 +214,9 @@ HA CT3 322.000 1.1110 ! ALLOW ALI
! alkane update, adm jr., 3/2/92
HA CY 330.000 1.0800 ! ALLOW ARO
! JWK 05/14/91 new r0 from indole
HE1 CE1 360.500 1.1000 !
HE1 CE1 360.500 1.1000 !
! for propene, yin/adm jr., 12/95
HE2 CE2 365.000 1.1000 !
HE2 CE2 365.000 1.1000 !
! for ethene, yin/adm jr., 12/95
HB CP1 330.000 1.0800 ! ALLOW PRO
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
@ -432,13 +432,13 @@ ANGLES
!
CA CA CA 40.000 120.00 35.00 2.41620 ! ALLOW ARO
! JES 8/25/89
CE1 CE1 CT3 48.00 123.50 !
CE1 CE1 CT3 48.00 123.50 !
! for 2-butene, yin/adm jr., 12/95
CE1 CT2 CT3 32.00 112.20 !
CE1 CT2 CT3 32.00 112.20 !
! for 1-butene; from propene, yin/adm jr., 12/95
CE2 CE1 CT2 48.00 126.00 !
CE2 CE1 CT2 48.00 126.00 !
! for 1-butene; from propene, yin/adm jr., 12/95
CE2 CE1 CT3 47.00 125.20 !
CE2 CE1 CT3 47.00 125.20 !
! for propene, yin/adm jr., 12/95
CP1 N C 60.000 117.0000 ! ALLOW PRO
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
@ -680,7 +680,7 @@ HA CT2 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
! adm jr. 4/05/91, for asn,asp,gln,glu and cters
HA CT2 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
! adm jr. 5/02/91, acetic acid pure solvent
HA CT2 CE1 45.00 111.50 !
HA CT2 CE1 45.00 111.50 !
! for 1-butene; from propene, yin/adm jr., 12/95
HA CT2 CPB 50.000 109.5000 ! ALLOW HEM
! Heme (6-liganded): substituents (KK 05/13/91)
@ -704,7 +704,7 @@ HA CT3 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
! adm jr. 4/05/91, for asn,asp,gln,glu and cters
HA CT3 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
! adm jr. 5/02/91, acetic acid pure solvent
HA CT3 CE1 42.00 111.50 !
HA CT3 CE1 42.00 111.50 !
! for 2-butene, yin/adm jr., 12/95
HA CT3 CPB 50.000 109.5000 ! ALLOW HEM
! Heme (6-liganded): substituents (KK 05/13/91)
@ -724,19 +724,19 @@ HA CY CA 20.000 126.40 25.00 2.18600 ! ALLOW ARO
! JWK 05/14/91 new theta0 and r0UB from indole
HA CY CPT 32.000 126.40 25.00 2.25500 ! ALLOW ARO
! JWK 05/14/91 new theta0 and r0UB from indole
HE1 CE1 CE1 52.00 119.50 !
HE1 CE1 CE1 52.00 119.50 !
! for 2-butene, yin/adm jr., 12/95
HE1 CE1 CE2 42.00 118.00 !
HE1 CE1 CE2 42.00 118.00 !
! for propene, yin/adm jr., 12/95
HE1 CE1 CT2 40.00 116.00 !
HE1 CE1 CT2 40.00 116.00 !
! for 1-butene; from propene, yin/adm jr., 12/95
HE1 CE1 CT3 22.00 117.00 !
HE1 CE1 CT3 22.00 117.00 !
! for propene, yin/adm jr., 12/95
HE2 CE2 CE1 45.00 120.50 !
HE2 CE2 CE1 45.00 120.50 !
! for propene, yin/adm jr., 12/95
HE2 CE2 CE2 55.50 120.50 !
HE2 CE2 CE2 55.50 120.50 !
! for ethene, yin/adm jr., 12/95
HE2 CE2 HE2 19.00 119.00 !
HE2 CE2 HE2 19.00 119.00 !
! for propene, yin/adm jr., 12/95
HB CP1 C 50.000 112.0000 ! ALLOW PEP PRO
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
@ -1255,13 +1255,13 @@ CD CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL
! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
CD CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL
! Alanine dipeptide; NMA; acetate; etc. backbon adm jr., 3/3/93c
CE1 CE1 CT3 HA 0.0300 3 0.00 !
CE1 CE1 CT3 HA 0.0300 3 0.00 !
! for butene, yin/adm jr., 12/95
CE2 CE1 CT2 CT3 0.5000 3 0.00 !
CE2 CE1 CT2 CT3 0.5000 3 0.00 !
! for butene, yin/adm jr., 12/95
CE2 CE1 CT2 HA 0.1200 3 0.00 !
CE2 CE1 CT2 HA 0.1200 3 0.00 !
! for butene, yin/adm jr., 12/95
CE2 CE1 CT3 HA 0.0500 3 180.00 !
CE2 CE1 CT3 HA 0.0500 3 180.00 !
! for propene, yin/adm jr., 12/95
CP1 C N CP1 2.7500 2 180.00 ! ALLOW PRO
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
@ -1413,7 +1413,7 @@ CT3 C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP
! Gives appropriate NMA cis/trans barrier. (LK)
CT3 CA CA CA 3.1000 2 180.00 ! ALLOW ARO
! toluene, adm jr., 3/7/92
CT3 CE1 CE2 HE2 5.2000 2 180.00 !
CT3 CE1 CE2 HE2 5.2000 2 180.00 !
! for propene, yin/adm jr., 12/95
CT3 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO
! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2
@ -1611,15 +1611,15 @@ HA CY CPT CA 3.0000 2 180.00 ! ALLOW ARO
! JWK 09/05/89
HA CY CPT CPT 3.0000 2 180.00 ! ALLOW ARO
! JWK 09/05/89
HE1 CE1 CE2 HE2 5.2000 2 180.00 !
HE1 CE1 CE2 HE2 5.2000 2 180.00 !
! for propene, yin/adm jr., 12/95
HE1 CE1 CT2 HA 0.8700 3 0.00 !
HE1 CE1 CT2 HA 0.8700 3 0.00 !
! for butene, yin/adm jr., 12/95
HE1 CE1 CT2 CT3 0.1200 3 0.00 !
HE1 CE1 CT2 CT3 0.1200 3 0.00 !
! for butene, yin/adm jr., 12/95
HE1 CE1 CT3 HA 0.3400 3 0.00 !
HE1 CE1 CT3 HA 0.3400 3 0.00 !
! for butene, yin/adm jr., 12/95
HE2 CE2 CE1 CT2 5.2000 2 180.00 !
HE2 CE2 CE1 CT2 5.2000 2 180.00 !
! for butene, yin/adm jr., 12/95
HB CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
@ -2021,9 +2021,9 @@ X CD OH1 X 2.0500 2 180.00 ! ALLOW PEP POL ARO ALC
! adm jr, 10/17/90, acetic acid C-Oh rotation barrier
X CD OS X 2.0500 2 180.00 ! ALLOW PEP POL
! adm jr. 3/19/92, from lipid methyl acetate
X CE1 CE1 X 5.2000 2 180.00 !
X CE1 CE1 X 5.2000 2 180.00 !
! for butene, yin/adm jr., 12/95
X CE2 CE2 X 4.9000 2 180.00 !
X CE2 CE2 X 4.9000 2 180.00 !
! for ethene, yin/adm jr., 12/95
X CP1 C X 0.0000 6 180.00 ! ALLOW POL PEP PRO
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
@ -2157,7 +2157,7 @@ CTL2 CTL2 CL OSL -0.15 1 180.00 ! methyl propionate, 12/92
CTL2 CTL2 CL OSL 0.53 2 180.00 ! methyl propionate, 12/92
CTL3 CTL2 CL OSL -0.15 1 180.00 ! methyl propionate, 12/92
CTL3 CTL2 CL OSL 0.53 2 180.00 ! methyl propionate, 12/92
X CTL2 NTL X 0.26 3 0.00 ! tetramethylammonium
X CTL2 NTL X 0.26 3 0.00 ! tetramethylammonium
X CTL5 NTL X 0.23 3 0.00 ! tetramethylammonium
X CTL2 NH3L X 0.10 3 0.00 ! ethanolamine
NH3L CTL2 CTL2 OHL 0.7 1 180.00 ! ethanolamine
@ -2230,7 +2230,7 @@ HA CPB C C 20.0000 0 0.0000 ! ALLOW HEM ARO
! Heme (6-liganded): substituents (KK 05/13/91)
HA HA C C 20.0000 0 180.0000 ! ALLOW PEP POL ARO
! Heme vinyl substituent (KK, from propene (JCS))
HE2 HE2 CE2 CE2 3.0 0 0.00 !
HE2 HE2 CE2 CE2 3.0 0 0.00 !
! for ethene, yin/adm jr., 12/95
HR1 NR1 NR2 CPH2 0.5000 0 0.0000 ! ALLOW ARO
! his, adm jr., 7/05/90
@ -2329,9 +2329,9 @@ CC 0.000000 -0.070000 2.000000 ! ALLOW PEP POL ARO
! adm jr. 3/3/92, acetic acid heat of solvation
CD 0.000000 -0.070000 2.000000 ! ALLOW POL
! adm jr. 3/19/92, acetate a.i. and dH of solvation
CE1 0.000000 -0.068000 2.090000 !
CE1 0.000000 -0.068000 2.090000 !
! for propene, yin/adm jr., 12/95
CE2 0.000000 -0.064000 2.080000 !
CE2 0.000000 -0.064000 2.080000 !
! for ethene, yin/adm jr., 12/95
CM 0.000000 -0.110000 2.100000 ! ALLOW HEM
! Heme (6-liganded): CO ligand carbon (KK 05/13/91)
@ -2384,9 +2384,9 @@ H 0.000000 -0.046000 0.224500 ! ALLOW PEP POL SUL ARO ALC
! same as TIP3P hydrogen, adm jr., 7/20/89
HA 0.000000 -0.022000 1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC
! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
HE1 0.000000 -0.031000 1.250000 !
HE1 0.000000 -0.031000 1.250000 !
! for propene, yin/adm jr., 12/95
HE2 0.000000 -0.026000 1.260000 !
HE2 0.000000 -0.026000 1.260000 !
! for ethene, yin/adm jr., 12/95
HB 0.000000 -0.022000 1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC
! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
@ -2405,16 +2405,16 @@ HS 0.000000 -0.100000 0.450000 ! ALLOW SUL
HT 0.000000 -0.046000 0.224500 ! ALLOW WAT
!TIP3P HYDROGEN PARAMETERS, adm jr., NBFIX obsolete
! hydrogen wildcards
!H* 0.000000 -0.046000 0.224500
!HA 0.000000 -0.022000 1.320000
!HE1 0.000000 -0.031000 1.250000
!HE2 0.000000 -0.026000 1.260000
!HB 0.000000 -0.022000 1.320000
!H* 0.000000 -0.046000 0.224500
!HA 0.000000 -0.022000 1.320000
!HE1 0.000000 -0.031000 1.250000
!HE2 0.000000 -0.026000 1.260000
!HB 0.000000 -0.022000 1.320000
!HP 0.000000 -0.030000 1.358200 0.000000 -0.030000 1.358200
!HR1 0.000000 -0.046000 0.900000
!HR2 0.000000 -0.046000 0.700000
!HR3 0.000000 -0.007800 1.468000
!HS 0.000000 -0.100000 0.450000
!HR1 0.000000 -0.046000 0.900000
!HR2 0.000000 -0.046000 0.700000
!HR3 0.000000 -0.007800 1.468000
!HS 0.000000 -0.100000 0.450000
!
N 0.000000 -0.200000 1.850000 0.000000 -0.000100 1.850000 ! ALLOW PRO
! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
@ -2439,9 +2439,9 @@ NR3 0.000000 -0.200000 1.850000 ! ALLOW ARO
NY 0.000000 -0.200000 1.850000 ! ALLOW ARO
! trp, JWK
! nitrogen wildcards
!N* 0.000000 -0.200000 1.850000
!N 0.000000 -0.200000 1.850000 0.000000 -0.000100 1.850000
!NH1 0.000000 -0.200000 1.850000 0.000000 -0.200000 1.550000
!N* 0.000000 -0.200000 1.850000
!N 0.000000 -0.200000 1.850000 0.000000 -0.000100 1.850000
!NH1 0.000000 -0.200000 1.850000 0.000000 -0.200000 1.550000
!
O 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000 ! ALLOW PEP POL
! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK)