----- 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
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