[gmx-users] gmx 4.6.6: rvdw == rcoulomb for Verlet lists
dldotson at asu.edu
Thu Aug 7 07:12:01 CEST 2014
Thanks for the clear reply Justin. If *rvdw* does not change, that is
enough for me.
Out of curiosity, what is the technical reason for the requirement
"rcoulomb = rvdw", especially if rcoulomb is allowed to change during
the simulation from tuning?
On 08/06/2014 06:28 PM, Justin Lemkul wrote:
> On 8/6/14, 3:56 PM, David Dotson wrote:
>> 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
>> 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
>> and these have been shown to be sensitive to vdw cutoffs.
> rvdw is not adjusted, just rcoulomb. The requirement for rcoulomb =
> rvdw is for grompp processing. It works the same way as rlist; it
> gets tuned during the run with the Verlet scheme.
David L. Dotson
Center for Biological Physics
Arizona State University
Email: dldotson at asu.edu
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