On 1/3/13 3:49 PM, [email protected] wrote:
Hi,
I saw Fatemeh's and others' posts regarding gold and S FF parameters.
I have a few questions regarding this:
1. The vdW parameters for Au changed according to interaction atoms such
as C, H, N, S, etc.
However, I wonder, if the system includes both S and N, which interact
with Au, then which parameter should I use for Au, one for Au-N or one for
Au-S.
LJ parameters listed in [atomtypes] in ffnonbonded.itp are used in conjunction
with the combination rules of the force field to determine these interactions.
If interactions change depending upon the atoms involved, one can specify
[nonbond_params] for each interaction pair that supersede the combination rules
for those atom pairs. That way, the parameters for e.g. S can be different when
interacting with different atoms.
I can't comment on points 2 and 3.
-Justin
2. Can you send me papers you obtained the FF parameters for Au?
3. The charge of Au is zero?
Thanks in advance.
Hyunjin.
--
========================================
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
========================================
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