Hi, I want to perform a MD of an IDP, whose temperature is set to 380K. As we know, the MD is equilibrated firstly at NVT, then at NPT ensemble and production MD at NPT ensemble normally. Does someone know whether the 380K-MD can only perform at NVT ensemble since the temperature(380K) is a high temperature? Should I run the MD(380K) at NPT ensemble or at NPT ensemble?
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