[gmx-users] water flow
jalemkul at vt.edu
Tue Jun 12 16:24:39 CEST 2018
On 6/11/18 7:38 PM, Alex wrote:
> Hi all,
> I'm trying to explore pressure-induced processes, i.e. externally induced
> water flow across a porous membrane that spans the entire box in XY. There
> are obvious choices:
> 1. Introduce the same type of a membrane without pores and make it a piston
> with pull code, e.g. constant force or tiny constant velocity along Z.
> 2. Apply constant force pull directly to the entire solvent group.
> Any other ideas on osmosis-like processes? Has anyone tried any of the
> options above?
I would think the pull code would be more headache than it's worth in
this case. I'd simply try inducing the flow with acc-grps.
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
More information about the gromacs.org_gmx-users