Hello,
I am trying to run an accelerated molecular dynamics experiment on a 441-residue protein. The simulation runs just fine until it reaches about 2 million steps, and then the out file shows that the BOND and EAMD_BOOST energy fields contain strings of asterisks instead of the energy values for those terms. Can someone tell me what could be causing this and how I might proceed to correct the problem?
John
John M. Beale, Jr.
John M. Beale, Jr., Ph.D.
Professor of Medicinal Chemistry and Pharmacognosy
Saint Louis College of Pharmacy
4588 Parkview Place
Saint Louis, Missouri 63110-1088
Office: 314-446-8461
Cell: 314-315-0409
FAX: 314-446-8460
John.Beale.stlcop.edu<mailto:John.Beale.stlcop.edu>
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Received on Thu Mar 09 2017 - 03:00:02 PST
