[gmx-developers] Bug with continuation from checkpoint with gromacs 4.0.7
Mark.Abraham at anu.edu.au
Tue Mar 16 03:45:22 CET 2010
On 16/03/2010 10:21 AM, Alexey Shvetsov wrote:
> On Вторник 16 марта 2010 01:45:42 Roland Schulz wrote:
>> what is nsteps in the mdp file?
>> Did the simulation up to this point really did 3377000 steps?
> nstep is 50000000 (10ns with 2fs timestep)
No. Like I suggested, the run you asked for with this .tpr is already
>>>>> starting mdrun 'Protein in water'
>>>>> 500000 steps, 1000.0 ps (continuing from step 3377000, 6754.0
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