On 1/18/18 12:38 AM, kordza...@aut.ac.ir wrote:
Hi all when we use "gmx energy" what is the difference between LJ-(SR), LJ-14, Coulomb-14, Coulomb(SR)? those mentioned energies, give us energy interaction of total system. right?
Not necessarily, because there may be long-range terms from PME or dispersion correction.
if I want to determine interaction enenrgy for example, LJ, between two special species, not in total system, what should I do?
Define energygrps in the .mdp file and re-evaluate the energies of the trajectory with mdrun -rerun. Note that for most force fields, this value has no physical significance.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Assistant Professor Virginia Tech Department of Biochemistry 303 Engel Hall 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.biochem.vt.edu/people/faculty/JustinLemkul.html ================================================== -- 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.
