[gmx-users] Re: gmx-users Digest, Vol 102, Issue 52
jalemkul at vt.edu
Mon Oct 8 20:45:40 CEST 2012
On 10/8/12 7:48 AM, Ali Alizadeh wrote:
> Dear usres
> Thank you for your replies
> 1- Is it possible define a ion as a propane molecule and then
> I do adding propane molecules instead of methane molecules in my system?
> 2- Other wise, I select 300 molecules of methane and remove them from my
> system(randomly and by hand, for example 500 molecules of methane and
> adding 100 molecules of propane,)
> [Dr. Vitaly Chaban comment]
> Is it possible and common method?
I think the best approach is contained in the link I already posted. Place
within whatever number of molecules of the minor species (propane) you want in
the box, and then "solvate" with the major species (methane).
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
More information about the gromacs.org_gmx-users