Hi,
I don't think you can specify certain dihedrals to apply aMD boost to
yet in Amber (this has been on the to-do list for a while). Right now
it's all or nothing.
-Dan
On Fri, Apr 29, 2016 at 10:56 AM, Giuseppina La Sala
<Giuseppina.LaSala.iit.it> wrote:
> Hi everyone,
> I want to perform an accelerated MD simulation using only a specified set of dihedral angles of my protein.
> My question is: how do I edit the input file to specify the residues of interest?
> Thank you in advance
>
> Josephine
>
>
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Fri Apr 29 2016 - 10:30:06 PDT
