Jack Shultz wrote:
If I run a simulation using mdrun and then run mdrun again, does it add
another interval of simulation or does it just re-run the last
simulation. I'll elaborate so it makes a little more sense, our project
has this progress bar that tells users the progress of the simulation.
If I run mdrun for 100ps they will think it is stuck in an endless loop.
If we run increments of mdrun, we can update the bar at each increment.
Can we go straight to mdrun or do we have to prep the next increment
with grompp?
You have to make use of checkpointing. This page might be useful:
http://www.gromacs.org/Documentation/How-tos/Extending_Simulations
-Justin
--
Jack
http://drugdiscoveryathome.com
http://hydrogenathome.org
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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