[gmx-users] Treating electrostatics and van der Waals interactions differently

[Jeff Woodford]

Hi all,
I am attempting to simulate a system that has strong ionic character so I would like to treat the electrostatics and van der Waals interactions separately.  For example I would like to include all pairs of atoms in the electrostatics calculation but I would like to exclude 1-2 and 1-3 neighbors in the van der Waals calculation.  Is this possible to do in GROMACS?  If so, how might this be accomplished?  Thanks in advance for your help.
 
Jeff Woodford
Assistant Professor of Chemistry
Missouri Western State University