On 12/19/12 6:02 AM, fatemeh ramezani wrote:
Dear Justin
I want exactly this, that the distance between Au-S be stable around
equilibrium value, For this purpose,Should I put the harmonic parameters
related to the gold and sulfur in ffbonded file? Or I should consider AU-S
connection as VonderWaals and put its epsilon and sidma in ffnonbonded file?
Please be mindful to only parse the relevant portion of the digest and to use a
real subject line.
Yes, if you want there to be a covalent bond, you need to introduce one. Hoping
that van der Waals parameters will hold the elements of the system in place does
not sound like a robust approach to me.
-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
