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

Dr. Vitaly V. Chaban vvchaban at gmail.com
Wed Nov 23 19:47:38 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,
> Igor

There should be no difference as far as the density is reproduced
adequately in both ensembles.

Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.
Univ. Rochester, Rochester, New York 14627-0216

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