[gmx-users] Biphasic Systems
jalemkul at vt.edu
Tue Oct 30 11:31:33 CET 2012
On 10/30/12 5:21 AM, Davoud Zare wrote:
> Dear Gmx Users,
> I made a biphasic system with water and hexane following Justin tutorial (800 hexane molecules) ,after adding the peptides in water phase, the number of the hexane molecules were reduced and some of them were shifted to the other side of water molecules (not at the interface of oil-water).
> any comments on this?
What commands did you use to produce the system? If done properly, this should
not have happened. Hexane molecules traversing the box is likely just a PBC
effect, but that would only occur over the course of a simulation (not simple
system construction) and should be transient.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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