[gmx-users] Tables and forcefield parameters

Sai Pooja saipooja at gmail.com
Sun Sep 5 00:18:38 CEST 2010


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?


Quaerendo Invenietis-Seek and you shall discover.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100904/c2e72e33/attachment.html>

More information about the gromacs.org_gmx-users mailing list