[gmx-users] rlist and rlistlong and grompp notes in gmx451
Carlo Camilloni
carlo.camilloni at gmail.com
Wed Sep 22 23:44:26 CEST 2010
Dear Gromacs Users and Developers,
I am testing gromacs-4.5.1 with different running parameters, in particular
switching potentials and rlistlong, I have a question about this NOTEs:
NOTE 1 [file qua.mdp]:
For energy conservation with switch/shift potentials, rlist should be 0.1
to 0.3 nm larger than rcoulomb.
NOTE 2 [file qua.mdp]:
For energy conservation with switch/shift potentials, rlist should be 0.1
to 0.3 nm larger than rvdw.
I am using:
rlist = 1.2
rlistlong = 1.5
coulombtype = pme-switch
rcoulomb-switch = 1.0
rcoulomb = 1.2
vdw-type = switch
rvdw-switch = 1.0
rvdw = 1.2
with rlist=rvdw=rcoulomb because I thought that was rlonglist that should be
longer than rvdw and rcoulomb.
If rlist should be larger than rvdw what's the use of rlonglist?
Thanks,
Carlo
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