[gmx-users] Implicit "solvation" at air-water interface

Michael Daily mdaily.work at gmail.com
Fri Jan 10 18:37:49 CET 2014

Hi all,

I have been conducting simulations of peptoids (a cousin of peptides) in
implicit solvent in gromacs, which in conjunction with REMD has been very
useful for sampling the conformational distribution.

Since some of the peptoids are amphiphilic, I'm also interested in
simulating them implicitly at an air/water or (nonpolar solvent)/water
interface.  That is, I'd like to have a box split into high- and
low-dielectric regions.  Does this functionality exist in gromacs or is it
planning to be developed?

Michael D. Daily
Postdoctoral research associate
Pacific Northwest National Lab (PNNL)

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