[gmx-users] Energy minimization problem(1-4 interaction at distance 3.540 is larger than the 1-4 table size 1.000 nm)
arun.target at gmail.com
Fri May 4 13:00:24 CEST 2007
I am trying to simulate a surfactant-water
system(also contains some co-surfactants). Surfactant is a cationic
surfactant with chloride as counterion. And the cosurfactant is fatty
alcohol. water is of spc model. I got topologies from Prodrg for my
surfactant and cosurfactant. So I minimized the energies for both my
molecules. And prepared a system of 1400 waters, 20 surfactants, 20 counter
ions and 40 cosurfactants in a box of 5X5X8 nm^3 using packmol.
I tried to minimize the energy of the system using
l-bfgs. But I am always getting the error attached below. In my em.mdp file
I am using pme for coulomb type. Even for MDRUN also I am getting the same
error... I checked the previous posts and I am unable to understand what's
the problem. And can anyone tell what is meant by broken topology??? Also
try to help me to get out of the problem.
Low-Memory BFGS Minimizer:
Tolerance (Fmax) = 2.00000e+04
Number of steps = 10000
Warning: 1-4 interaction between 1 and 4 at distance 3.540 which is larger
than the 1-4 table size 1.000 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
Using 10 BFGS correction steps.
F-max = inf on atom 97
F-Norm = nan
My topology contains a system of four types surfactant, cosurfctant, water
and Chloride ions. Until grompp everything is fine. Total charge on system
is zero. I can give any more details if it is needed.
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