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: dldot...@asu.edu
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