[gmx-users] Regarding parametrisation

[Ravi Kumar Venkatraman]

Dear Justin,
                 I was reading one of your literature on building
GROMOS-compatible small molecule topologies. I was trying to reproduce the
AM1BCC partial charges for the p-cresol using Antechamber from amber tools
version 1.5.

I will enlist what I have got and with literature values and gromos96
values. I am getting somewhat close to that but I dont know whether it is
right or wrong?

CH3     AM1BCC      Literature AM1BCC    GROMOS 96
C           0.0764                -0.0487
H1         0.0004                 0.0399
H2         0.0044                 0.0437
H3         0.0044                 0.0437
sum       0.0856                 0.0786                  0.0000

CH Aromatic
C          -0.1383                -0.1381                 -0.1000
H           0.1368                 0.1371                  0.1000

C-CH3
C           -0.1196                -0.1123                 0.0000

COH
C           0.1642                  0.1187                 0.1500
O          -0.7452                 -0.4987                -0.5480
H           0.6190                  0.4179                 0.3980

Thank you.

Ravi Kumar V
IPC Dept.,
IISC, INDIA.
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