Hi All, *"GROMACS: VERSION 4.5.5; Precision: single"* I have performed an md simulation for 1 time step, on a single molecule with 17 atoms. I want to calculate all the energies (angle, dihedrals, bonds, 1-4 interactions), and compare. However, I am not able to get the LJ-14 interactions energy from the '*.edr'* file. When i searched in the manual, I came across *'gmx enemat'* command. I gave the following command
*'gmx enemat -f nvt_single.edr -groups groups.dat -lj14'* In the groups.dat I have entered the molecule name (as in the *.itp *file). So, the error and warnings I get after the above command are as follows: *" group 16WARNING! could not find group Coul-SR:C16-C16 (16,16)in energy fileWARNING! could not find group LJ-SR:C16-C16 (16,16)in energy fileWARNING! could not find group LJ-14:C16-C16 (16,16)in energy fileWill select half-matrix of energies with 0 elementsLast energy frame read 0 time 0.000 Will build energy half-matrix of 17 groups, 0 elements, over 1 framesSegmentation fault (core dumped) "* Is this a bug? or am I missing something? Also, what does 'LJ(SR)' term in the energies include? In my case, I have only one molecule. So, what does this LJ short range include? Thank you, Best regards, Vardhan -- 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.