[gmx-users] Temperature or Pressure Coupling

[VITALY V. CHABAN]

yes



On Tue, Jan 26, 2016 at 3:42 AM, sun <sun.iba2 at gmail.com> wrote:

> Hello
> I want to simulate a protein in water and observe its behavior alone and
> then in the presence of ligand. I have read somewhere that NPT MD is best
> for pro-lig complexes as it resembles the in vitro and in vivo conditions
> (conformational changes,biomolecular reactions, binding etc.). So My
> question is whether I should use NpTMD for protein alone as well? Or if
> anyone could give some good reference.
> Regards
> Suniba
>
> Sent from my iPhone
> Sent from my iPhone
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