Dear GROMACS Community,
First of all, if someone got this email twice, I am sorry. It is my
first post and I was not sure if it worked.
I am trying to do a simulation using a tabulated potential which forces
me to use the group cut-off. I get a drift in the conserved quantity of
-600KJ/mol/ns. My system consists of 1000 rigid TIP4P water molecules
and a Na+ ion. I imagine that eventhough it will soon be deprecated the
group cutoff scheme still works correctly. I have tryed to change the
parameters without success and in any case the ones I use seem
reasonable (in my experience using other programs). The rdfs of the
system look normal so I ruled out topology problems.
It seems that the problem is in the group cut-off since
when I change the tabulated potential for a regular vdw the problem
persists. I have followed the instructions of:
http://www.gromacs.org/@api/deki/files/94/=gromacs_nb.pdf
to implement the tabulated potentials.
Is this the kind of energy drift acceptable? I have pasted a copy .mdp
Thanks for your help,
Sergio Perez-Conesa
integrator = md
dt = 0.001
nsteps = 10
init-step = 0
cutoff-scheme = group
nst-list = 1
verlet-buffer-tolerance = 0.0005
ns-type = grid
rlist = 1.3
pbc = xyz
coulombtype = PME-switch
rcoulomb = 1.
rcoulomb-switch = 0.95
pme-order = 4
fourierspacing = 0.1
ewald-rtol = 1.e-5
vdwtype = user
rvdw = 1.0
DispCorr = No
tcoupl = v-rescale
tc-grps = System
;nsttcouple = 1
tau-t = ref-t = 300.0
constraints = all-angles
constraint-algorithm = LINCS
lincs_iter = 1
lincs_order = 4
energygrps = NA OW
energygrp_table = NA OW
comm-mode = linear
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