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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