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
Hi,
Here you go!
http://pubs.acs.org/doi/abs/10.1021/jp003919d
On Fri, Dec 13, 2013 at 8:42 PM, pp0ta187 p...@live.com wrote:
Thank you Justin for a quick response.
Although, I can not find the spoken reference in the manual, could you
please point in which version is it?
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