[gmx-users] charge distribution
hyxiao at mail.ipc.ac.cn
Thu Nov 13 01:38:32 CET 2008
I want to ask for a problem on the charge distribution. I simulate the
sodium dodecylbenzenesulfonate and its homologues in solution using the
gromos96 force field. I can not find the similar atom type as replace in the
gromos96 force field . How do I define every atomic charge? I have the
mulliken charge distribution and ESP charge from the quantum calculation.
Should I employ them? Can you give me some advice? Thanks a lot!
H. Y. Xiao
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