[gmx-users] About coulmb & Vanderrwalls cutoff
vidhya sankar
scvsankar_agr at yahoo.com
Tue Jun 4 17:25:16 CEST 2013
Dear Justin Thank you for yoyr Previuos reply
I am using Gromos96 53a6
so i am using the following parameters
ns_type = grid
nstlist = 5
rlist = 0.9
rcoulomb = 0.9
rvdw = 1.4
is this value is reasonable ?
But when i run the grommp i got warnings as follows
nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting
nstcomm to nstcalcenergy
NOTE 2 [file CNTPEPnvt.mdp]:
You are using a cut-off for VdW interactions with NVE, for good energy
conservation use vdwtype = Shift (possibly with DispCorr)
NOTE 3 [file CNTPEPnvt.mdp]:
You are using a cut-off for electrostatics with NVE, for good energy
conservation use coulombtype = PME-Switch or Reaction-Field-zero
if Chnge vdwtupe=shift with disspCorr = DispCorr = EnerPres
I have got the error as follows
WARNING 2 [file CNTPEPnvt.mdp]:
The sum of the two largest charge group radii (0.498722) is larger than
rlist (0.900000) - rvdw (1.400000)
How to to Avoid this error? (Due to warning grompp_d terminated )
Thanks In Advance
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