Dear all gromacs users, I am trying to run a shell molecular dynamics simulation using GROMACS version 4.6.5.
First of all a shell particle has been introduced in an OPLS-AA force field. Unfortunately, immediately after the mdrun has been started this fatal error appeared: “Something weird with shells. They may not been bonded to something”. I try to understand the error taking a look at the source code “shellfc.c” but I don’t really imagine a possibile cause for this situation. Can someone suggest me a possible origin of this mistake? Really looking forward to hearing from anyone soon. Best regards. Luca <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> Mail priva di virus. www.avast.com <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> <#DDB4FAA8-2DD7-40BB-A1B8-4E2AA1F9FDF2> -- 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.
