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chooj...@gmail.com
Feb 5, 2019, 6:51:58 PM2/5/19
to aenet
Hello
I want to know how to re-establish a calculation that was running in my final stage of MD with my ANN potential, that is I wanted to calculated 10000 frames but only 2000 were calculated, I can start from an output file or there is some command to restart the calculation.
regards
Christian Rodriguez
IF-UNAM, Mexico
I want to know how to re-establish a calculation that was running in my final stage of MD with my ANN potential, that is I wanted to calculated 10000 frames but only 2000 were calculated, I can start from an output file or there is some command to restart the calculation.
regards
Christian Rodriguez
IF-UNAM, Mexico
Nongnuch Artrith
Feb 5, 2019, 7:32:40 PM2/5/19
to chooj...@gmail.com, aenet
Hi Christian,
The restart mechanism depends on the MD software that you use and is independent of the ANN potential. If you use ASE, please look at the ASE documentation.
Best regards,
Nong
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