[gmx-users] Is it possible to use a force filed for Au?

Justin Lemkul jalemkul at vt.edu
Tue Feb 19 23:14:44 CET 2013

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 A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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