[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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