Thanks Mark :). On Tue, Sep 7, 2010 at 10:06 PM, Mark Abraham <mark.abra...@anu.edu.au>wrote:
> > > ----- Original Message ----- > From: Sai Pooja <saipo...@gmail.com> > Date: Sunday, September 5, 2010 8:19 > Subject: [gmx-users] Tables and forcefield parameters > To: Discussion list for GROMACS users <gmx-users@gromacs.org> > > > Hi, > > > > ques1: > > I have 3 energy groups. > > I am interested in using tables for LJ and coulomb interactions for > Group1-group2 interactions. > > For all other interactions: > > 1) Group1-group1 -all interactions-bonded and non-bonded > > 2) Group2-group2 -all interactions -bonded and non-bonded > > 3) All possible combinations for group3 > > I want to use gromacs defined standard energy functions. > > > > For all other types of interactions, e.g. 1-4 pair interactions and > bonded interactions I would like to use gromacs defined interactions. > > > > And for all these cases, I am still looking to use parameters defined by > the forcefield. I would like to specify that I am will be using a functional > form in the tables differing from coulomb and 6-12 LJ interactions by a > numeric constant. > > > > Is it possible? If not entirely, which is possible? Any suggestions on > which part might be easier to program? > > You just take the normal table and multiply the values in it by the > constant. Then use that table for the energygrp_table entry for the > appropriate groups. No coding required. Manual 6.7.2 points you at some > starting points for tables to modify. > > Mark > -- > 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/Support/Mailing_Lists/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/Support/Mailing_Lists > -- Quaerendo Invenietis-Seek and you shall discover.
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