[gmx-users] NPT or NVT for calculating averaged experimental parameters

Igor Druz idruz512 at gmail.com
Wed Nov 23 17:50:50 CET 2011

Hi there,

Is there any consensus on whether to use NVT or NPT runs for calculating
averaged NMR parameters in water at room temperature? I have seen some
papers which use NPT, others use NVT.

Thanks you,
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