Re: [gmx-users] restart md from the point it had stopped

[Tsjerk] why do you write velocities and forces every 10 ps? Third world country my friend, energy supply is not that stable over here. Also the queue to run a process is huuuge, so every hour is important. In the end I do a trjconv to reduce # of frames. Great "Doing Restarts" whoever wrote it :

Re: [gmx-users] restart md from the point it had stopped

sarbani chattopadhyay wrote: hi, I have been running a molecular dynamics simulation for 2 nanoseconds.But it stopped in the middle because of an internal problem.Is there any way to restart the simulation from the point it has stopped? See http://wiki.gromacs.org/index.php/Doing_Restarts

Re: [gmx-users] restart md from the point it had stopped

Hi Diego, gmxcheck will tell you whether the last frame is corrupted (incomplete) or not. Besides, why do you write velocities and forces every 10 ps? Do you have to much space on your hard-disk or do you need the velocities? Usually, writing to the .trr will be a compromise between the amount of

Re: [gmx-users] restart md from the point it had stopped

gmxcheck -f broken.trr check this information: Item#frames Timestep (ps) Step 10110 Time 10110 Lambda10110 Coords 10110 Velocities 101 10 Forces 101 10 Box10110 I writing it every 1ps. I recommend you NOT

Re: [gmx-users] restart md from the point it had stopped

Please check the FAQ & list achives b4 posting. Your answer is already there. Is there any smart way to continue a run that crashed? http://www.gromacs.org/content/view/62/29/ -- Diego Enry B. Gomes Laboratório de Modelagem e Dinamica Molecular Universidade Federal do Rio de Janeiro - Brasil. __

Re: [gmx-users] restart md from the point it had stopped

Hi Sarbani, Use tpbconv. You can only (properly) restart from a point where you have a frame with velocities (in the .trr file) and preferrably energies (.edr). Best, Tsjerk On 8 Oct 2007 12:34:23 -, sarbani chattopadhyay < [EMAIL PROTECTED]> wrote: > > > hi, > I have been running a molec

[gmx-users] restart md from the point it had stopped

  hi, I have been running a molecular dynamics simulation for 2 nanoseconds.But it stopped in the middle because of an internal problem.Is there any way to restart the simulation from the point it has stopped?