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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