[gmx-users] Water atoms cannot be settled

[Mark Abraham]

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