thanks for reply i am using Gromacs 4.5.5 version command g_anaeig -v *.trr -entropy -s *.tpr -extr -f *.pdb -rmsf -3d -comp
-Pooja > > > On 7/17/13 7:28 AM, pooja_gu...@nccs.res.in wrote: >> Hi Justin >> >> When i used g_anaeig option for the calulation, i choose system as an >> option i got an error "Segmentation fault (core dumped)" > > Please provide the exact sequence of commands you used, copied and pasted > from > your terminal. Please also specify which Gromacs version you are using. > > -Justin > >>> >>> >>> On 7/16/13 4:30 AM, pooja_gu...@nccs.res.in wrote: >>>> Hi gmx users >>>> >>>> I took a natural protein fold and unfolded with simulated annealing >>>> molecular dynamics (SAMD). Now I have folded and unfolded structure. I >>>> want to calculate statistically entropy difference of the two system. >>>> >>>> Can we do with gromacs??? >>>> what is the correct protocol ?? >>>> >>> >>> g_anaeig allows for the calculation of entropy based on the >>> quasiharmonic >>> approach. >>> >>> -Justin >>> >>> -- >>> ================================================== >>> >>> Justin A. Lemkul, Ph.D. >>> Postdoctoral Fellow >>> >>> Department of Pharmaceutical Sciences >>> School of Pharmacy >>> Health Sciences Facility II, Room 601 >>> University of Maryland, Baltimore >>> 20 Penn St. >>> Baltimore, MD 21201 >>> >>> jalem...@outerbanks.umaryland.edu | (410) 706-7441 >>> >>> ================================================== >>> -- >>> gmx-users mailing list gmx-users@gromacs.org >>> 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 gmx-users-requ...@gromacs.org. >>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >>> >> >> > > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 601 > University of Maryland, Baltimore > 20 Penn St. > Baltimore, MD 21201 > > jalem...@outerbanks.umaryland.edu | (410) 706-7441 > > ================================================== > -- > gmx-users mailing list gmx-users@gromacs.org > 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 gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
