[gmx-users] charge distribution

Hongyan Xiao hyxiao at mail.ipc.ac.cn
Thu Nov 13 01:38:32 CET 2008

Hi, gmx-usrs,

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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