Hello, I want to calculate the energy of the two groups. I have defined those groups in mdp file. I want to run it for 5 ns. So, I set the nsteps and all parameters according to my need. Now I am using the rerun command for calculating the energy. But it is only giving the energies till 100 ps and not more than that. Please help me on this and guide me on this problem.
using following commands: 1. Making index file according to the atoms: like a 1-15 PROA..etc like for PROB and PROC and then changing the energy groups in mdout.mdp file. Any two groups at a time. (PROA, B,C= groups) 2. gmx grompp -f mdout.mdp -c nvt.gro -r nvt.gro -t nvt.cpt -p topol.top -n index.ndx -o ie.tpr 3. gmx mdrun -deffnm -ie -rerun md.xtc 4. gmx energy -f ie.edr -s ie.tpr -o energy.xvg -- 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.