[gmx-users] Posres and pressure coupling

David spoel at xray.bmc.uu.se
Tue Jul 26 09:18:48 CEST 2005

On Mon, 2005-07-25 at 22:48 +0100, Joanne Hanna wrote:
> Hello
> This question probably has a very obvious answer, but if i am using posres on my protein, to allow my water to equlibraite around my protein before i do a full run ( no posres NPT run), should the posres_protein section of the simulation be an NVT? 
The restraining positions are not scaled.
> Thanks 
> Jo
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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