9 Mar
2020
9 Mar
'20
10:35 a.m.
Hello IMPers,
I was wondering if there is a way to restart a PMI ReplicaExchange0 run that crashed half way through or extend a run that has finished from a set of rmf and stat files. Is this possible?
Many thanks,
Andrea
9 Mar
9 Mar
3:59 p.m.
On 3/9/20 10:35 AM, Andrea Graziadei wrote: > I was wondering if there is a way to restart a PMI ReplicaExchange0 run > that crashed half way through or extend a run that has finished from a > set of rmf and stat files. Is this possible?
No, but normally this isn't an issue, as in most production sampling you would run multiple independent trajectories anyway (and combine them at the analysis step). The analysis shouldn't care if some trajectories are shorter than others.
Ben
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"It is a capital mistake to theorize before one has data."
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Andrea Graziadei -
Ben Webb