[gmx-users] sridhar at RERUNNING INTERRUPTED MD SIMULATION

[Anton Feenstra]

Mr.Sridhar wrote:
> Dear All,
> 
> I was trying to rerun a MD simulation which was abruptly stopped by a
> power failure. It was about 800 pico seconds out of total of 2000 pico
> seconds. I used the option -rerun and the trajectory file .trr from
> the previous mdrun and the original md.mdp file. The program just ran till

See the answer by Dallas for a helpful suggestion, I'd just wanted to add
a thing about 'mdrun -rerun'. That option takes a trajectory as *input*
and re-calculates energies, forces and velocities from each frame. It
will subsequently write energy and trajectory files, as specified by the
(original) output parameter settings (as present in the .tpr file).

How you give an .mdp file as input to mdrun is a mystery to me...


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
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