Dear gmx-users:<br>
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. <br>
<br>
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. <br>
<br>
--------------------<br>
Low-Memory BFGS Minimizer:<br>
Tolerance (Fmax) = 2.00000e+04<br>
Number of steps = 10000<br>
Warning: 1-4 interaction between 1 and 4 at distance 3.540 which is larger than the 1-4 table size 1.000 nm<br>
These are ignored for the rest of the simulation<br>
This usually means your system is exploding,<br>
if not, you should increase table-extension in your mdp file<br>
Using 10 BFGS correction steps.<br>
<br>
F-max
= inf on atom 97<br>
F-Norm
= nan<br>
-----------<br>
<br>
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.<br>
<br>-- <br>Arun kumar.V<br>M.E Chemical<br>
<br>
<br>