Just solved the problem! I have seen one of your comments justin and i fixed it! Thank yoi really much! Il 15/Giu/2016 13:28, "Justin Lemkul" <jalem...@vt.edu> ha scritto:
> > > On 6/15/16 5:06 AM, Luca Banetta wrote: > >> 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? >> >> > Either the topology is wrong or your method of declaring the shell type is > wrong. Without seeing the modified force field file(s) and topology, it's > impossible to say. > > -Justin > > 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> >> >> > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Ruth L. Kirschstein NRSA Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 629 > University of Maryland, Baltimore > 20 Penn St. > Baltimore, MD 21201 > > jalem...@outerbanks.umaryland.edu | (410) 706-7441 > http://mackerell.umaryland.edu/~jalemkul > > ================================================== > -- > 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. -- 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.
