----- Original Message ----- From: Dmitri Dubov <[email protected]> Date: Thursday, May 27, 2010 19:11 Subject: Re[2]: [gmx-users] Non-conservation of total energy while using structure file to resume the simulation To: Discussion list for GROMACS users <[email protected]>
> > I expect that either > > grompp -f new -o newtpr > > mdrun -s newtpr -cpi old_state.cpt > No, this way is unsuccessful, maybe due to somewhat contradictive > instructions: > grompp supplies newtpr with usual options > tinit = 0 > nsteps = 100000 > simulation_part = 1 > and from old_state.cpt the system finds itself on 100000th step already and > stops. OK. Presumably some more cunning choice of .mdp options would work, or using grompp, tbconv -extend and then mdrun. > > grompp -f new -t old_state.cpt -o newtpr > > mdrun -s newtpr > > will do what you want. Please report back if one or both work :-) > And the latter variant is working! More precisely I use > grompp -f new -t old_state.cpt -c oldtpr -o newtpr > mdrun_d -s newtpr Mark -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
