[gmx-users] Calculating atom charges for ester

[pp0ta187]

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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