[AMBER] REMD with pressure coupling

From: Neale, Christopher Andrew <cneale.lanl.gov>
Date: Mon, 12 Dec 2016 20:44:24 +0000

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

Thank you,
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Received on Mon Dec 12 2016 - 13:00:02 PST
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