[gmx-users] About coulmb & Vanderrwalls cutoff

vidhya sankar scvsankar_agr at yahoo.com
Wed Jun 5 03:48:39 CEST 2013

Dear Justin  Thank you for your Previous reply.
                                                                             As yo mailed me  The Defaut      Value for vandewalls and Electrostatics  in GROMOS96 53A6  is  PME option
s_type     = grid
 nstlist     = 5
 rlist       = 0.9
 rcoulomb    = 0.9
 rvdw        = 1.4     
But in          you  Umbrella sampling you are using    GROMOS96 53A6 FF there you quoted  different  Parameters  in your em.mdp file

nstlist     = 1         ; Frequency to update the neighbor list and long range forces
ns_type     = grid      ; Method to determine neighbor list (simple, grid)
rlist       = 1.4       ; Cut-off for making neighbor list (short range forces)
coulombtype = PME       ; Treatment of long range electrostatic interactions
rcoulomb    = 1.4       ; Short-range electrostatic cut-off
rvdw        = 1.4       ; Short-range Van der Waals cut-off
pbc         = xyz 

can i Take 1.4 instead of 0.9 value 
oterwise is there is Any spcification according to system and BOx size
Thanks Inadvance

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