I am trying to use the tabulated potential (for non-bonded interactions) obtained from force-matching to run coarse-grained simulation in gromacs. To obtain the topology file I have used csg_gmxtopol. conf_cg.gro file was obtained by running csg_map. In order to use the tabulated potential for simulation, I have made the following changes to the mdp file: vdwtype = User coulombtype = User energygrps = A B energygrp_table = A A B B
I must mention here that I have mapped methanol molecules into coarse-grained particles having two beads representation (A for CH3 and B for OH). When I run the command, gmx grompp -v -f cg_grompp.mdp -p cgtop.top -c conf_cg.gro, I get the following error: Fatal error: Syntax error - File cgtop.top, line 4 Last line read: '[ moleculetype ]' Invalid order for directive moleculetype I am not sure what is going on here. I am attempting to run a coarse-grained simulation for the first time. It would be really helpful if someone can guide me to identify what is wrong with my approach. Thank You. M. Chakraborty -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
