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Update SPC/E water files to new format and add charmm.par file for the parameters

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This commit is contained in:
Kurt Glaesmann 2009-06-24 17:02:55 +00:00
parent 218a2ae117
commit f4cb31be1f
3 changed files with 46 additions and 24 deletions
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20
src/data/charmm_x/charmm.par Normal file
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AMBER 95 parameter extensions: SPC/E water, GLYCAM93, Solvents
Electrostatic 1-4 scaling factor 0.833333
Relative dielectric constant 1.000000
Parameters epsilon R*
Atoms
HWS 1.00800 0.00000E+00 0.00000E+00 1 1111111111
1 0.00000E+00 0.00000E+00 TPS000106 Berendsen et al., JPC 91, 6269-6271 (1987)
OWS 15.99940 6.50168E-01 1.77661E-01 1 1111111111
8 3.25084E-01 1.77661E-01 TPS000106 Berendsen et al., JPC 91, 6269-6271 (1987)
Cross
Bonds
OWS -HWS 0.10000 0.46275E+06 tps000929 Berendsen et al., JPC 91, 6269-6271 (1987)
HWS -HWS 0.16667 0.46275E+06 tps000929 Berendsen et al., JPC 91, 6269-6271 (1987)
Angles
HWS -OWS -HWS 1.91061 8.36800E+02
Proper dihedrals
Improper dihedrals
Atom types
End

25
src/data/charmm_x/spce.sgm
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@ -1,15 +1,16 @@
$spce M 5.220000 5.220000 5.220000
3 3 0 0 0 5.220000 5.220000 5.220000
1 OW OWS OWS OWS 1 1 1 1
-0.847600 0.000000 -0.847600 0.000000 -0.847600 0.000000
22HW HWS HWS HWS 1 1 0 0
0.423800 0.000000 0.423800 0.000000 0.423800 0.000000
33HW HWS HWS HWS 1 1 0 0
0.423800 0.000000 0.423800 0.000000 0.423800 0.000000
$spce
4.600000
3 3 0 0 0 0 1
5.220000
1 OW 1 1 0 1 1
OWS -0.847600 0.000000
22HW 0 0 0 1 1
HWS 0.423800 0.000000
33HW 0 0 0 1 1
HWS 0.423800 0.000000
1 1 2 1 1
0.100000 0.00000E+00 0.100000 0.00000E+00 0.100000 0.00000E+00
0.100000 0.10000E+07
2 1 3 1 1
0.100000 0.00000E+00 0.100000 0.00000E+00 0.100000 0.00000E+00
0.100000 0.10000E+07
3 2 3 1 1
0.163333 0.00000E+00 0.163333 0.00000E+00 0.163333 0.00000E+00
0.163333 0.10000E+07

25
src/data/charmm_x/spce_M.sgm
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@ -1,15 +1,16 @@
$spce M 5.220000 5.220000 5.220000
3 3 0 0 0 5.220000 5.220000 5.220000
1 OW OWS OWS OWS 1 1 1 1
-0.847600 0.000000 -0.847600 0.000000 -0.847600 0.000000
22HW HWS HWS HWS 1 1 0 0
0.423800 0.000000 0.423800 0.000000 0.423800 0.000000
33HW HWS HWS HWS 1 1 0 0
0.423800 0.000000 0.423800 0.000000 0.423800 0.000000
$spce
4.600000
3 3 0 0 0 0 1
5.220000
1 OW 1 1 0 1 1
OWS -0.847600 0.000000
22HW 0 0 0 1 1
HWS 0.423800 0.000000
33HW 0 0 0 1 1
HWS 0.423800 0.000000
1 1 2 1 1
0.100000 0.00000E+00 0.100000 0.00000E+00 0.100000 0.00000E+00
0.100000 0.10000E+07
2 1 3 1 1
0.100000 0.00000E+00 0.100000 0.00000E+00 0.100000 0.00000E+00
0.100000 0.10000E+07
3 2 3 1 1
0.163333 0.00000E+00 0.163333 0.00000E+00 0.163333 0.00000E+00
0.163333 0.10000E+07