Yes
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
-----Original Message-----
From: Neha Gandhi [mailto:n.gandhiau.gmail.com]
Sent: Thursday, March 09, 2017 6:46 AM
To: AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] Accelerated MD
Hi John,
Are you trying to simulate full length Tau protein using aMD?
Cheers,
Neha
On 9 Mar 2017 20:51, "Beale, John" <John.Beale.stlcop.edu> wrote:
> 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>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Thu Mar 09 2017 - 05:00:03 PST
