[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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