http://manual.gromacs.org/documentation/current/user-guide/managing-simulations.html#changing-mdp-options-for-a-restart
I tried to simulate instantaneous perturbation in topology and did everything as in instruction (below). Changing mdp options for a restart If you wish to make changes to your simulations settings other than length, then you should do so in the mdp file or topology, and then call gmx grompp -f possibly-changed.mdp -p possibly-changed.top -c state.cpt -o new.tpr gmx mdrun -s new.tpr -cpi state.cpt to instruct gmx grompp to copy the full-precision coordinates in the checkpoint file into the new tpr file. You should consider your choices for tinit , init-step , nsteps and simulation-part . You should generally not regenerate velocities with gen-vel , and generally select continuation so that constraints are not re-applied before the first integration step. My steps are: gmx grompp -f -p -c 4-daspi-S0.gro -o S0 ; old topology compilation gmx mdrun -v -deffnm S0 ; old run gmx grompp -f grompp-S1.mdp -p topol-S1.top -c S0.cpt -o S1 ; here begins actual part But I got error message from "gmx grompp, version 2019" Error in user input: Invalid command-line options In command-line option -c File name 'S0.cpt' cannot be used for this option. Only the following extensions are possible: .gro, .g96, .pdb, .brk, .ent, .esp, .tpr What is the reason of mistake, or something wrong in manual? -- 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.
