Dear all, I am trying to find the osmotic coefficient of a set of ions in an implicit solvent system in gromacs 4.5.3. I have found multiple papers reporting an expression of the form:
Osm. coefficient = 1- (Virial/Ekinetic). I can find in the manual (appendix B) how the single sum virial is computed (incl. PBC), but I don't completely understand how to extract the virial energy of my system out of my simulation data. g_energy only seems to return vir-XX to vir-ZZ terms, which indicate the tensor components. Is there a handy option that I'm missing that computes the complete virial term of my system, or do I have to manually sum all components? best, Henry de Vries -- Henry de Vries Student Topmaster Nanoscience ZIAM // University of Groningen, NL -- 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.
