Dear gmx-users: 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. -- Arun kumar.V M.E Chemical
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