[gmx-users] Water atoms cannot be settled

Mark Abraham Mark.Abraham at anu.edu.au
Thu Jul 9 02:59:53 CEST 2009

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.


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