Dear advanced gromac users, I am trying to simulate a long linear chain of polymer using CG beads. (about 200 beads), all with same type charge interactions. (examples shown:) I read on previous gromacs mailing list that linear systems with same charges make the system unstable? But is there anyway to go around that?
[atoms] 1 P3 O1 mon 1 0.00 2 P3 O1 mon 2 0.00 3 P3 O1 mon 3 0.00 4 P3 O1 mon 4 0.00 5 P3 O1 mon 5 0.00 6 P3 O1 mon 6 0.00 7 P3 O1 mon 7 0.00 8 P3 O1 mon 8 0.00 9 P3 O1 mon 9 0.00 ……. [ bonds ] 1 2 1 0.43 17000 2 3 1 0.43 17000 3 4 1 0.43 17000 4 5 1 0.43 17000 …… However, when i do grompp -f vac_min.mdp -c mon.gro -p mon.top -o vac.tpr -it returns the error of: Fatal error: The largest charge group contains 200 atoms. The maximum is 32. For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors Please let me know if there is a way to go around that. Thank you. Xu Dong Huang Chemical & Biochemical Engineering Rutgers School of Engineering [email protected] -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
