[gmx-users] Temperature or Pressure Coupling

[sun]

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

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