I simply put the ff files to the working folder and used the previous installed Gromacs 5.1.2. When use pdb2gmx, it gives the error msg:
Fatal error: in .rtp file in residue anisotropic_polarization at line: DO1 O1 C1 LP1A LP1B 0.81080000 1.21620000 0.97300000 Could you give me some advise? Best, Xianchi On Fri, Oct 28, 2016 at 3:17 PM, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 10/28/16 2:48 PM, Xianchi Dong wrote: > >> Thanks for your reply. >> Do I need to copy the ff file to any folder? >> >> > Either the working directory or $GMXLIB, like any other force field. > > -Justin > > > Best, >> Xianchi >> >> On Oct 28, 2016, at 1:56 PM, Justin Lemkul <jalem...@vt.edu> wrote: >>> >>> >>> >>> On 10/28/16 1:39 PM, Xianchi Dong wrote: >>>> Dear all, >>>> Does anyone have a detailed protocol to install Drude polarized force >>>> field on Gromacs? >>>> >>>> >>> There's nothing special about installation or use: >>> >>> http://mackerell.umaryland.edu/charmm_drude_ff.shtml >>> >>> Be aware that runs using domain decomposition may crash due to an as-yet >>> unresolved bug. I'm working on it, but it's below certain other priorities >>> at the moment. OpenMP runs are fine. >>> >>> -Justin >>> >>> -- >>> ================================================== >>> >>> 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. >>> >> > -- > ================================================== > > 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.