[gmx-users] Help for simulating the metalcluster
utpalchemiitkgp at gmail.com
Mon Oct 1 15:41:33 CEST 2007
Dear Gromacs Users,
I want to use GROMACS code to simulate the metal cluster (say
Iron or Na) on
substrate (say silicon). I want to optimize the structures actually. (I have
optimized some metal cluster.
using gaussian software so I know the geometry of the cluster, I mean the
XYZ coordinate of the atoms).
But I want to optimized it using GROMACS. So is it possible using GROMCS? If
yes, then HOW?
I also want to know is there any option in the code where I can implement my
own potential energy
function (or force field)? (I have seen Chapter 6, Item 6.6.2, but I could
not able to understand whether
is it sufficient to implement Second Moment Approximation [SMA] type
So is it possible to use implemet SMA type potential for metals in GROMACS?
I will be highly obliged if you can give me some advise regarding this.
Thanking you in advance
With best regards
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