On 2/19/13 5:07 PM, Ali Alizadeh wrote:
Dear Justin
Thank you for your reply,
On 2/19/13 4:57 PM, Ali Alizadeh wrote:
Dear All users
There are a wall(a gold crystal with 111 orientation) and a bulk of
fluid(alkane) in my simulation box,
My problem is, Is it possible to use a force filed for Au? Beside, Can
I use two force field at the same time?
You need a self-consistent force field that adequately describes all of the
elements of your system. Mixing and matching, even if syntactically possible
through topology manipulation, leads to junk that no one should believe.
Why?
Force fields have to be derived in a self-consistent manner. You can't just
patch together some parameter set for one component of the system and some other
parameter set for some other component. Self-consistency is the underlying
requirement for a sensible simulation.
In your opinion, Is there a force field for Au in gromacs? Can I
simulate this system by gromacs?
Of course. Refer to the mailing list archive; simulations involving gold have
been discussed numerous times.
-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
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