Dear Carlos,
> One thing to check in your restart files that you use as input
> is to ensure that all have different T in the restart file (2nd line, third
> number, only in REMD restarts). It can be possible if a job
> crashes that the restarts are not all at the same time point and
> matching temperatures will cause a crash. This part is fixed in Amber
> 9 along with some other changes.
That is probably the problem ... now that I am checking for this I see
that the job was killed by the queue system and indeed the two rst
files had the same temperature! However, when I restarted the job I
had >1000 "successful" exchanges. Probably I should throw that
part away now ... but it can still happen unnoticed that after a crash
not all replicas have the correct temperatures in the ensembles. Will
this latter cause problems or it will reequilibrate quickly?
Thanks,
Peter
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Mar 05 2006 - 06:10:12 PST
