Thank you v. much for the replies. I will try to set that up. Amit
On Tue, Sep 8, 2009 at 6:57 PM, Dallas B. Warren < dallas.war...@pharm.monash.edu.au> wrote: > Best if you don't mess with the ones that are installed. Set up your own > forcefield files in a local directory and edit those, GROMACS scripts will > then look in the local directory first, before going to the installed one. > > Catch ya, > > Dr. Dallas Warren > Department of Pharmaceutical Biology > Pharmacy and Pharmaceutical Sciences, Monash University > 381 Royal Parade, Parkville VIC 3010 > dallas.war...@pharm.monash.edu.au > +61 3 9903 9167 > --------------------------------- > When the only tool you own is a hammer, every problem begins to resemble a > nail. > > From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] > On Behalf Of Amit Choubey > Sent: Wednesday, 9 September 2009 11:53 AM > To: jalem...@vt.edu; Discussion list for GROMACS users > Subject: Re: [gmx-users] how to use a new force field > > Hi, > > so is it a good idea to edit the original gromacs files in top directory > for introducing new force field or is there a way to compliment the existing > FF files by a new file made by me? > > Amit > > On Tue, Sep 8, 2009 at 2:38 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > Amit Choubey wrote: > hi gromacs user, > > Is there any good way to introduce new force field in the gromacs library? > > Read in the manual about the organization of existing force fields, as well > as the component files that are necessary to make it function. Beyond that, > look at the implemented force fields themselves and see how they work > together. > > -Justin > Amit > > ------------------------------------------------------------------------ > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://lists.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-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://lists.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-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://lists.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-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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