[gmx-users] About extend the run,,

Hi Gromacs Friends, I run a Production run with saving the co-ordinates and velocity after every 500 steps for 20ns.. Now I want to extend the run but with saving the co-ordinates and velocity after every 1000 steps for next 30ns (total 50ns) To perform these task I am using following command

Re: [gmx-users] About extend the run,,

On 6/2/12 10:27 AM, rama david wrote: Hi Gromacs Friends, I run a Production run with saving the co-ordinates and velocity after every 500 steps for 20ns.. Now I want to extend the run but with saving the co-ordinates and velocity after every 1000 steps for next 30ns (total 50ns) To

Re: [gmx-users] About extend the run,,

Thank you Justin for quick reply On Sat, Jun 2, 2012 at 8:12 PM, Justin A. Lemkul jalem...@vt.edu wrote: To perform these task I am using following command 1. grompp -f New mdp file just change in saving output -t .cpt -c .gro file(gro file from position restrained run ) -o

Re: [gmx-users] About extend the run,,

On 6/2/12 11:23 AM, rama david wrote: Thank you Justin for quick reply On Sat, Jun 2, 2012 at 8:12 PM, Justin A. Lemkul jalem...@vt.edu mailto:jalem...@vt.edu wrote: To perform these task I am using following command 1. grompp -f New mdp file just change in saving

Re: [gmx-users] About extend the run,,

Thank You for Quick reply Justin... On Sat, Jun 2, 2012 at 8:58 PM, Justin A. Lemkul jalem...@vt.edu wrote: You'll get a mismatch in your files (checkpoint, trajectory, energy) in terms of frame interval. You should not try to append to these files or extend the run. Just run a new