I've already tried to do it in accordance to that instructions!
firstly I've created new tpr file where I changed only duration of my simulation grompp -f ./mdps/md_sd.mdp -n index -c old.tpr -o new.tpr then I've launched mdrun mdrun -v -s new.tpr -cpi old.cpi -deffnm old -append where old is the name of all files from old simulation. after this mdrun produced new set of all files and backuped (to the #old) previous files. But I want to extend simuklation in my existing files. James 2013/2/14 Felipe Pineda, PhD <luis.pinedadecas...@lnu.se>: > Very frequently it helps just to do some searches by your own and read > _carefully_ the documentation: > > http://www.gromacs.org/Documentation/How-tos/Extending_Simulations?highlight=extend > > > On 02/14/2013 08:13 AM, James Starlight wrote: >> >> Dear Gromacs Users! >> >> I have completed 100ns md trajectory. >> >> I 'd like to go on that simulation adding extra 100 ns to the existing >> trajectory (with appending of both trajectories in single file during >> that simulation) >> >> If I do it just via >> >> mdrun -v -cpi md -deffnm md >> the simulation have not gone on because the simulation time defined in >> mdp file was over. >> >> >> on contrary if I define new mdp file via grompt the second trajectory >> save in the another file >> >> >> Does it possible to continue simulation in the existing file? >> >> James > > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the www > interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
