Hi everyone, I am simulating a system of paracetamol crystal in ethanol solvent. I used pdb2gmx to generate the topology and gro file and I minimized the system using steepest decent. As long as I perform NVT simulations at any temperature, the simulations goes on! But as soon as I switch from NVT to NPT, the simulation crashes with the following error:
I tried to perform NVT at very low temperature, say 50K and then switch to NPT ... but no WAY! Can you help me with that? Thanks Warning: 1-4 interaction between 1361 and 1368 at distance 10600663849073184.000 which is larger than the 1-4 table size 1.800 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 ------------------------------------------------------- Program mdrun, VERSION 4.5.4 Source code file: pme.c, line: 538 Fatal error: 9 particles communicated to PME node 0 are more than 2/3 times the cut-off out of the domain decomposition cell of their charge group in dimension y. This usually means that your system is not well equilibrated. For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
