Hi,
As far as I know REMD in Amber does not currently have the right
exchange criterion for constant pressure, so at present REMD is
restricted to either the canonical or microcanonical ensembles. This
will hopefully be remedied in the not-too-distance future.
-Dan
On Mon, Dec 12, 2016 at 3:44 PM, Neale, Christopher Andrew
<cneale.lanl.gov> 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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--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Mon Dec 12 2016 - 13:30:03 PST
