[gmx-users] Calculating atom charges for ester
p0ta at live.com
Fri Dec 13 12:39:46 CET 2013
Dear forum users,
I am new to MD and looking for help and a little tutorial how to create a
.gro/.pdb file and calculate atom charges for a molecule I can not find
online. I have assembled the molecule's .itp file and I seek help how to
calculate charges with OPLS.
molecule: 4-Methoxyphenyl dichloroacetate
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