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

[Dr. Vitaly V. Chaban]

> 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
THE UNITED STATES OF AMERICA