[gmx-users] doing exact continuation
Hi everyone, I want to do an exact continuation with saved configuration and velocity. What are the options that i need to change in mdp file? I know i have to make unconstrained_start = yes. Anything else? The reason i am asking this is that it is kind of difficult to make sure if i am doing the right thing by comparing two different trajectories. This is because the trajectories are generally 'chaotic' and they diverge even if there is a difference in the numbers due to the machine. So i want to do the best from my part. thank you, Amit -- gmx-users mailing listgmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Re: [gmx-users] doing exact continuation
Amit Choubey wrote: Hi everyone, I want to do an exact continuation with saved configuration and velocity. What are the options that i need to change in mdp file? I know i have to make unconstrained_start = yes. Anything else? The reason i am asking this is that it is kind of difficult to make sure if i am doing the right thing by comparing two different trajectories. This is because the trajectories are generally 'chaotic' and they diverge even if there is a difference in the numbers due to the machine. So i want to do the best from my part. The details vary with GROMACS version and what you're actually trying to do. See http://www.gromacs.org/Documentation/How-tos/Doing_Restarts and http://www.gromacs.org/Documentation/How-tos/Extending_Simulations Mark -- gmx-users mailing listgmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
