Oh I forgot that I used -append option in the latter \$MDRUN command: \$MDRUN -s npt-md-ext.tpr -cpi state.cpt -append
2014-08-20 11:33 GMT+01:00 Dawid das <add...@googlemail.com>: > Dear Gromacs experts, > > I googled for answer and I found these: > http://www.gromacs.org/Documentation/How-tos/Extending_Simulations > > http://www.researchgate.net/post/How_to_extend_the_protein_simulation_in_Gromacs_from_1000_ps_to_10000_ps > > but still I am confused about what happens in my simulation. I did 5 ns > simulation and I would like to add extra 5 ns on top of that so that new > results (energies, temperature, trajectory, etc.) will be appended to > already existing files after first 5 ns simulation. Now I used this command > to run MD simulation for the first time: > > \$MDRUN -v -s npt-md.tpr -o mCherry7-npt-md.trr -c mCherry7-npt-md.gro -e > mCherry7-npt-md.edr > $CURDIR/mCherry7-npt-md.log 2>&1 > > After this in the same directory I run: > > tpbconv -s npt-md.tpr -extend 5000 -o npt-md-ext.tpr > > \$MDRUN -s npt-md-ext.tpr -cpi state.cpt > > I tried both state.cpt and prev_state.cpt and the beginning of new simulation > looks exactly the same > > that means temperature, energies, etc. are the same as if I started from 0ns > step, not from 5ns step of > > previous simulation. What can cause that? Is it because of used files names > or I did something else wrong? > > Best wishes, > > Dawid Grabarek > > -- 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.
