[gmx-users] Save all MD snapshot
Dear Users. Greetings. Please someone can tell me how can I proceed to save all MD snapshot for a long time simulation after equilibration. Thanks a lot for all. ___ gmx-users mailing listgmx-users@gromacs.org http://www.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
Re: [gmx-users] Save all MD snapshot
Collins Nganou skrev: Dear Users. Greetings. Please someone can tell me how can I proceed to save all MD snapshot for a long time simulation after equilibration. You can set the parameters below to the value 1 in the configuration file for mdrun. nstxout = 1 nstvout = 1 nstfout = 1 /Andreas ___ gmx-users mailing listgmx-users@gromacs.org http://www.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
RE: [gmx-users] Save all MD snapshot
The snapshots are saved automatically during the simulation in the trajectory, e.g. mdrun ... -x trajectory.xtc How often snapshots are saved depends on the settings in your .mdp-file. I recommend some reading of the manual before starting any simulations. Regards Andreas From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] On Behalf Of Collins Nganou Sent: 01 July 2008 10:14 To: gmx-users@gromacs.org Subject: [gmx-users] Save all MD snapshot Dear Users. Greetings. Please someone can tell me how can I proceed to save all MD snapshot for a long time simulation after equilibration. Thanks a lot for all. ___ gmx-users mailing listgmx-users@gromacs.org http://www.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
