On 4/18/13 7:31 AM, Andrish Reddy wrote:
Greetings,
I am simulating a box of TIP5P waters and I would like to know if it is
possible to change the standard LJ potential function to a more complex one
(LJ-Gauss), while keeping the coulombic interaction standard. The custom
potential will act between the oxygen atoms only and has the form:
eps*[(sig/r)^12 - 2*(sig/r)^6] - epsG*[exp-(((r-rG)^2) / (2*sigG^2))] where
epsG, sigG and rG are new parameters.
Can this be accomplished using tables, a custom force field / topology, or
other?
I would appreciate any suggestions relating to how this can be done.
Tabulated potentials are the best bet.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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/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
