[gmx-users] Is it possible to use a force filed for Au?
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.
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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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