Hi Justin, I used the following commands:
mdrun_mpi -s md_6_50ns.tpr -rerun md_6_50ns.gro gmxdump_mpi -e ener.edr > ener_readme And in the dump of the ener_readme file, I have the following terms: Coul-SR:Protein-Protein -6.62324e+05 LJ-SR:Protein-Protein -5.64854e+04 Coul-14:Protein-Protein 4.04345e+05 LJ-14:Protein-Protein 3.29438e+04 Coul-SR:Protein-POPC -1.97403e+03 LJ-SR:Protein-POPC -4.64531e+03 Coul-14:Protein-POPC 0.00000e+00 LJ-14:Protein-POPC 0.00000e+00 ...etc There is neither a Coul-recip nor a Coul-LR term. So, I was wondering about it. The Coul-recip is the reciprocal space term in a Ewald summation calculation, right? I want the total potential energy of the protein. How would I go about that? Thanks. On Wed, Jan 15, 2014 at 7:39 PM, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 1/15/14, 7:14 AM, rajat desikan wrote: > >> Hi All, >> I was wondering about the long range electrostatics while calculating >> single point energies. I did a cursory calculation for a protein in water >> (PME) and found that the LR electrostatic terms were zero. I know that the >> per-particle decomposition of the LR electrostatics is non trivial. I was >> wondering if there is a way to do it in Gromacs? >> >> > Was the Coul-recip term actually zero, or were you looking at Coul-LR? > The two terms mean very different things. > > -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 > > ================================================== > -- > 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. > -- Rajat Desikan (Ph.D Scholar) Prof. K. Ganapathy Ayappa's Lab (no 13), Dept. of Chemical Engineering, Indian Institute of Science, Bangalore -- 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.