I'm available to test and debug from a user's perspective if anybody is interested in implementing it. It's possible to do with the plumed plugin, but that's only compatible with Amber14 at the moment and I need the force-based switching that is available in Amber16.
In the past, I have helped to test the pressure-coupling aspect of the plumed code (as a plugin to gromacs). The energy contribution is actually almost vanishingly small, and although ideally one would consider it explicitly I'd be happy for the moment to simply be able to do NPT T-REMD in amber16 without taking this term into account so if it's just a matter of commenting out some line of code that disallows NPT T-REMD given that the pressure/volume component is not accounted for then I'd appreciate it if somebody could give me a hint as to where to look in the code to do this.
Thank you,
Chris.
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From: Adrian Roitberg <roitberg.ufl.edu>
Date: Tue, 13 Dec 2016 09:23:39 -0500
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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Received on Wed Dec 14 2016 - 15:00:02 PST
