Dear Amber users,
In carrying out an MD simulation beyond 1 nsec (1000 psec), I ran into a
crippling problem in the mdrestart file, namely that some coordinates
"blew up" and registered as ******** (fortran for overflow). The result is
that sander can't use the restart file for further calculations. The job
was running on a campus machine and exceeded its cpu time limit, but I
don't think this is the real cause of the overflow---the rst file was
written before the job terminated. The unexpected character Fortran
warning occurs when trying to restart the md run. If needed, I can send a
few sample lines from the rst file.
Any help would be greatly appreciated.
Thank you,
Michael Cooney
Dept. of Biochemistry and Molecular Biology
The University of Georgia
Athens, GA 30602, USA
Received on Fri Jun 15 2001 - 09:29:05 PDT
