Hi Neha,
Are you also working with the Tau protein?
Cheers!
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
-----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 - 05:00:04 PST
