Hi
Not that I know.
The changes should not be very hard to do, but testing and debugging
might be hard, since no one within the amber developers is really
working on T-REMD with constant pressure.
adrian
On 12/12/16 3:44 PM, Neale, Christopher Andrew wrote:
> Dear Users:
>
> Does anybody have a modified version of amber16 that can do temperature replica exchange with pressure coupling? I'd like to do T-REMD with lipid bilayer systems, but it seems to be impossible at present.
>
> Here's the error message that I get:
>
> | ERROR: REMD cannot be run with ntp > 0!
>
> When I try to run with options like this:
>
> ! Constant pressure control. Note that ntp=3 requires barostat=1
> barostat=2,
> ntp=3,
> pres0=1.01325,
> taup=4,
> comp=45,
> csurften=3,
> gamma_ten=0.0,
> ninterface=2,
>
>
> Thank you,
> Chris.
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--
Dr. Adrian E. Roitberg
University of Florida Research Foundation Professor.
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Tue Dec 13 2016 - 06:30:05 PST
