On 1/17/13 2:05 PM, James Starlight wrote:
Justin,
so its exacly what I mean! I dont find any relationship between LJ
equation in any form and vdw radius of atom. But is it possible to
modify vdw radius exactly ? E.g I have united atom as a node which
vdw must be > 1.5 A. I want to decrease it to 1 A. What should I do
for it ?
There is no term in any potential energy equation (at least, in the force fields
used by Gromacs) for an explicitly defined van der Waals radius.
-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
