Dear gmx-users, I am trying to build a polymer box from scratch and generate the required input files. So far, I did these steps: 1. built a chain of the polymer 2. run ACPYPE to generate the topology file... However, since the chain is long, it took so long time with ACPYPE and the calculation is timed out without convergence.
- Is it possible to restart the ACPYPE calculation? I read in some tutorials that it is also possible to run the ACPYPE calculations for the monomeric unit instead and repeat its parameters for the whole chain. How is it possible? The polymer chain may have a conformation with different angles and dihedrals than in the monomer. In general, how can I use the topology file of a monomer for the longer chain of a polymer? Could you please advise me? Best regards, Mahsa -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.