Ms. Aswathy S wrote:
Thank you for your quick response. I am trying all these possibilities.
Can you please make me one thing clear, In certain papers and tutorials it is
seen that , for production run they are using either NPT or NVT. Which one
should i try for my protein ligand complex.(Right now I did NVT condition)
attaching the mdp file.
That might depend what experimental data they have available, or what
conditions they are trying to model.
Mark
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