Re: [AMBER] Restarting a crushed run

From: Bill Ross <>
Date: Tue, 16 Aug 2016 12:12:05 -0700

The 'ig' value determines where the random number generator starts, so
if the run restarts in the middle with ig from the beginning, the random
numbers for the first part of the run will repeat.

Is perfect reproducibility important?


On 8/16/16 9:43 AM, DmitryASuplatov wrote:
> Dear Amber users,
> I want to continue a crushed run. I use Langevin thermostat.
> Do I understand correctly that in order to continue the trajectory
> exactly as it would have ran if no crush occurred I need:
> - offset "nstlim" for the remaining number of steps
> - set "ig" to the exact value used in the previous run (if I used -1 in
> the previous run then I have to open the .out file and look for the
> particular ig value there).
> Please comment.
> Thank you for your time.
> Best,
> Dmitry
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Received on Tue Aug 16 2016 - 12:30:02 PDT
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