[AMBER] Alchemical membrane simulations with the AMBER TI code

From: William Glass via AMBER <amber.ambermd.org>
Date: Tue, 7 May 2024 11:06:23 +0100

Hi,

I’d like to run alchemical membrane simulations with the AMBER TI code
using the semiisotropic barostat (ntp=3). However, when I try to do this, I
get an error:

ERROR: TI is incompatible with ntp != 0, 1

This seems to suggest that only isotropic barostat/no barostat is allowed,
but there are some papers in the literature that seem to be running AMBER
TI in NPT for membrane systems (e.g. see *J. Chem. Inf. Model.* 2021, 61, 12,
5923–5930). Are there any options or best practices for running alchemical
membrane simulations with AMBER?

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Received on Tue May 07 2024 - 03:30:02 PDT