> And, by the way, I have resolved the segmentation fault problem. It was > being caused by the freezing of the graphene lattice. When I removed > the > freezing, I saw the graphene structure curl upward and am thinking that > by freezing the atoms in place it was creating great forces between the > atoms as they were kept from moving into their preferred orientation.
Would you expect a "real life" graphene sheet to curl? Or should it be "perfectly" flat? This indicates that there are issues with the parameters used for describing the bonding within the graphene sheet. You have to go back and fix this before going any further. Catch ya, Dr. Dallas Warren Department of Pharmaceutical Biology Pharmacy and Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3010 dallas.war...@pharm.monash.edu.au +61 3 9903 9167 --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. _______________________________________________ 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/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/mailing_lists/users.php
