[gmx-users] About EM Error (simulation exploding)
vidhya sankar
scvsankar_agr at yahoo.com
Mon Jul 30 19:07:08 CEST 2012
Dear Justin, Thank you for your Previous Reply.
I have got the following Error in EM using steepest Descent method in gromacs
Warning: 1-4 interaction between 4728 and 4733 at distance 3.030 which is larger than the 1-4 table size 3.000 nm
These are ignored for the rest of the simulation
This usually means your system is exploding,
if not, you should increase table-extension in your mdp file
or with user tables increase the table size
I know That my System is exploding .I have checked that my ouput .gro file in VMD there is No error . in my system. Then What KInd of Physical Parameter lead to error
My box size is
./editconf_d -f 1OG2O.gro -o 1OG2Onewbox1.gro -center 7.0 8.0 7.0 -box 14.0 16.0 14.0
my Em.mdp file as follows
integrator = steep
emtol = 1000
emstep = 0.01
constraints = none
nsteps = 50000
nstlist = 1
ns_type = grid
rlist = 2.0
coulombtype = PME
rcoulomb = 2.0
rvdw = 2.0
pbc = xyz
Is there is any contradiction. between box Size and .mdp parameters
I am sure There is No error in .top and .gro file
Then what could be the Source of error
Thanks in Advance
With Regards
S.Vidhyasankar
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