On 1/17/13 1:31 PM, James Starlight wrote:
Justin,
so following to that equation the alteration of sigma will affect on
both C6 and C12 ( attractive and repuslive terms). I dont quite
understand how such modifications of the c6 and c12 params will change
vdw radius of atom. I need some example to understand it :(
You're not changing the van der Waals radius by doing that, you're changing the
balance of interactions between the electron clouds of the particles in
question. Refer to any basic textbook on what the Lennard-Jones equation is and
what it means. Even the Wikipedia article provides a reasonable theoretical
explanation.
-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
