[gmx-users] coupling to water bath
pragyachohan at hotmail.com
Sun Dec 16 11:28:41 CET 2007
how can we do that?> Date: Sun, 16 Dec 2007 19:55:30 +1100> From: Mark.Abraham at anu.edu.au> To: gmx-users at gromacs.org> Subject: Re: [gmx-users] coupling to water bath> > pragya chohan wrote:> > Dear Users> > I have a system in of protein with in bound chlorine ion. I also added > > Na ion to the system to neutralize charge on system. I have to couple > > the system to water bath. can i couple protein chlorine and Na together > > and solvent separately? or should i couple protein and chlorine together > > and solvent and na together?> > Don't use T-coupling groups that might have molecules isolated inside > regions filled by other T-coupling groups. That won't be numerically stable.> > > I the later case -n option would take in 2 index files. then what should > > I do?> > You can make both groups inside the one index file.> > Mark> _______________________________________________> 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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