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

2013-03-15 Thread Thomas Schlesier
Looking into the manual, i find under the 'energy monitor group': 'Mutual interactions between all energy monitor groups are compiled during the simulation. This is done separately for Lennard-Jones and Coulomb terms. In principle up to 256 groups could be defined, but that would lead to 256x2

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

2013-03-15 Thread Mark Abraham
On Fri, Mar 15, 2013 at 7:27 PM, Jeff Woodford < jwoodf...@missouriwestern.edu> wrote: > 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 al

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

2013-03-15 Thread David van der Spoel
On 2013-03-15 19:27, Jeff Woodford wrote: 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 calculatio

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

2013-03-15 Thread 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 ne