[gmx-users] Re: au-protein separate minimization

Hamid Mosaddeghi hamid592004m at yahoo.com
Sat Jan 19 14:19:17 CET 2013

I have questions about your work:

1-I see previous your posts , do you have equlibrium  structure of gold

2- about nanoparticle, gold atoms at surface have difference behaviour of
internal atom?? do you idea about it?

3- you include interation of "Au" only with "S" according to GulP force
filed is it correct? this work is good for surface not for paticle?

4- you can define new ffag.itp ffag.n2t ffag.rtp for include in your
topology,this method is easy. insert new atoms in oplss and define all
proper intraction is difficult.

if possible for you please send for me your input files (modified force
field file) that you need to use it . Maybe I can help to you. 

my email is: hamid592004m at yahoo.com

I done simulation of interation metal surface (Au-ag-ni-pb-pt-al-pd,..) with
protein by gromacs and namd, but I want do  simulation of metal nanoparticle
(full flexible) with protein with copling of two or three softwares. 

best regards

hamid mosaddeghi

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