Hi Justin, Thanks a lot for the valuable advice.
"A society with free knowledge is better than a society with free food" On Fri, Jul 7, 2017 at 3:04 PM, Tushar Ranjan Moharana < tusharranjanmohar...@gmail.com> wrote: > Hi Justin, > Thanks a lot for the advice. It looks like I had put one atom in the wrong > index group. After correction my results looks as follows: > > Energy Average Err.Est. RMSD Tot-Drift > ------------------------------------------------------------ > ------------------- > Coul-SR:161TYR-161TYR_com -75.0549 1.7 17.8261 8.26634 > (kJ/mol) > LJ-SR:161TYR-161TYR_com -47.9464 1.5 10.2566 2.55572 > (kJ/mol) > Coul-14:161TYR-161TYR_com 0 0 0 0 > (kJ/mol) > LJ-14:161TYR-161TYR_com 0 0 0 0 > (kJ/mol) > > I think it should be fine as the result didn't change much (other than the > LJ-14). > > As per your suggestion, calculation of kinetic energy by gmx traj or > energy(after saving only desired atoms in the trajectory) are not > meaningful. Is there any way to compute it? > > Thanks a lot for your time and effort. > > > "A society with free knowledge is better than a society with free food" > -- > Tushar Ranjan Moharana > B. Tech, NIT Warangal > Ph D Student, CCMB > -- Tushar Ranjan Moharana B. Tech, NIT Warangal Ph D Student, CCMB -- 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.