[gmx-users] gmx 4.6.6: rvdw == rcoulomb for Verlet lists

[David Dotson]

Good afternoon!

When using the Verlet lists cut-off scheme, grompp will throw an error 
if the values for both *rcoulomb* and *rvdw* are not the same. However, 
when performing md with *mdrun* and *-tunepme yes*, the coulomb cutoff 
will be adjusted along with the pme grid to improve performance.

If the coulomb cutoff must equal that used for vdw, is this also 
adjusted during the tuning? I ask because we are performing simulations 
with CHARMM36 lipids, and these have been shown to be sensitive to vdw 
cutoffs.

Thanks!

David

-- 
David L. Dotson
Center for Biological Physics
Arizona State University

Email: dldotson at asu.edu