[gmx-developers] modifing nonbonded interactions

Mark Abraham Mark.Abraham at anu.edu.au
Fri Oct 24 03:44:52 CEST 2008

Nazish Hoda wrote:
> To do implicit-water md for a charged system. In the explicit-water md,
> water is 
> non-uniformly distributed along the molecules. I am trying to incorporate
> this 
> effect in my implicit-water simulation.

PME requires periodicity, which you shouldn't need for implicit-water.

If you're really wanting to do implicit-water simulation, you should be 
looking at simulation packages other than GROMACS.


More information about the gromacs.org_gmx-developers mailing list