[gmx-users] simulations using structureless surface

singh singh at biophysik.chemie.uni-dortmund.de
Wed Jul 25 15:21:52 CEST 2007


Dear Gromacs users,


I want to simulate water in slit like pores where the pore surface can be
represented by a plane in z direction, interacting with water molecules
using 9-3 potential (or any other) but rather than using particles in the
surface and thus the distances between particles in the surface and water, I
want to use only the distance between water and surface in z direction only
(a structure less surface). In the mailing list , I found some reference to
the -glass option in mdrun but not much information is available regarding
it except that it is only for special long range corrections.   I would like
to know the possibilities of simulating such systems using gromacs.


With Regards,

Gurpreet Singh



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