[gmx-users] PVT-simulation

Jiang ran ran_jiong_lang2 at hotmail.com
Thu May 3 14:45:22 CEST 2007

> Date: Thu, 26 Apr 2007 15:52:10 +0200> From: spoel at xray.bmc.uu.se> To: gmx-users at gromacs.org> Subject: Re: [gmx-users] PVT-simulation> > Jiang ran wrote:> > Hello everybody,> > My name is called Jiong and I'm new to the GROMACS simulation software > > package and the field of MD.> > I have some few question:> > > > I would like to simulate a protein in a water box in the PVT-ensemble. > > How to correctly set up such a system in GROMACS ?  I already have a itp > > file for my system.> > > > do you mean NPT or NVT?> > read manuals and tutorials please..> > -- > David.> ________________________________________________________________________> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,> Dept. of Cell and Molecular Biology, Uppsala University.> Husargatan 3, Box 596,  	75124 Uppsala, SwedenHello everybody,Thank you all for your suggestions ,I red the Gromacs software package manual  but  found that PVT was not implemented yet in the Gromacs software  package.  I want to conserve both volume and pressure because my professor says that they are both important for the dynamics of the protein. So I would like to start implementing it for the weekend.I head the idea to introduce langevin dynamics on the  atoms close to the boundary so the magnitude of the random force satisfy the fluctuation dissipation theorem, however the net inwarded direction of the total force on each plane will be solved with a set of langrance multipliers such that the net inwarded force on the plane gives the correct reference pressure  such that  P_ref=-sum(F_plane)/A . In this way both volume as pressure are conserved. In which file of the gromacs software package I can best start implementing it ?I started looking in mdrun.c however this didn't make much sence to me. Thank you very much,best greetingsRan Jiang> phone:	46 18 471 4205		fax: 46 18 511 755> spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++> _______________________________________________> gmx-users mailing list    gmx-users at gromacs.org> http://www.gromacs.org/mailman/listinfo/gmx-users> Please search the archive at http://www.gromacs.org/search before posting!> Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-request at gromacs.org.> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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