[gmx-users] gold-S simulation
jalemkul at vt.edu
Wed Dec 19 12:38:57 CET 2012
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 A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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