[gmx-users] rlist, rcolumb, and rvdw
ramezanpour.mohsen at gmail.com
Wed Jan 11 04:51:35 CET 2017
Dear gromacs users,
Reading through mailing list I found a nice discussion on the relation
between rlist, rcolumb, and rvdw:
If I understood correctly,
rcoulomb < rlist and rvdw < rlist is the most accurate way,
rlist=rcoulomb=rvdw is the commonly used way for these parameters.
I was wondering what would be the case if I want to change the cut-offs?
For instance, to use charmm36 in Groamcs, it is recommended to use 1.0-1.2
as the cut-off for LJ, and rlist=rcoulomb=rvdw
However, this setting might not result in good behaviour for some
Therefore, I want to check if other cut-offs works better in gromacs.
If I change "1.2 nm" to "A nm" for rvdw, do I need to change rcolumb and
rlist to A as well? i.e. rlist=rcolumb=rvdw=A?
I am using following parameters already:
cutoff-scheme = Verlet
nstlist = 20
rlist = *1.2*
coulombtype = *pme*
rcoulomb = *1.2*
vdwtype = Cut-off
vdw-modifier = *Force-switch*
rvdw_switch = *1.0*
rvdw = *1.2*
Thanks in advance for your comments
*Rewards work better than punishment ...*
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