From 9e41c44145612e881b9bdb9e56a018a479657fd1 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Wed, 3 Dec 2025 21:05:47 +0000 Subject: [PATCH] Backport fix from PR #485. [ci skip] --- python/BioSimSpace/Sandpit/Exscientia/Protocol/_config.py | 5 ++--- python/BioSimSpace/_Config/_gromacs.py | 6 ++++-- 2 files changed, 6 insertions(+), 5 deletions(-) diff --git a/python/BioSimSpace/Sandpit/Exscientia/Protocol/_config.py b/python/BioSimSpace/Sandpit/Exscientia/Protocol/_config.py index 0bf0b7f4..7d3800d7 100644 --- a/python/BioSimSpace/Sandpit/Exscientia/Protocol/_config.py +++ b/python/BioSimSpace/Sandpit/Exscientia/Protocol/_config.py @@ -535,9 +535,8 @@ def generateGromacsConfig( protocol_dict["pcoupl"] = "Berendsen" # Berendsen barostat. # Do the MC move every 100 steps to be the same as AMBER. protocol_dict["nstpcouple"] = 100 - # 4ps time constant for pressure coupling. - # As the tau-p has to be 10 times larger than nstpcouple * dt (4 fs) - protocol_dict["tau-p"] = 4 + # 25 times larger than nstpcouple * dt. + protocol_dict["tau-p"] = 2500 * timestep protocol_dict["ref-p"] = ( f"{self.protocol.getPressure().bar().value():.5f}" # Pressure in bar. ) diff --git a/python/BioSimSpace/_Config/_gromacs.py b/python/BioSimSpace/_Config/_gromacs.py index 78f572ef..e158e5fb 100644 --- a/python/BioSimSpace/_Config/_gromacs.py +++ b/python/BioSimSpace/_Config/_gromacs.py @@ -186,8 +186,10 @@ def createConfig(self, version=None, extra_options={}, extra_lines=[]): protocol_dict["pcoupl"] = "c-rescale" else: protocol_dict["pcoupl"] = "berendsen" - # 1ps time constant for pressure coupling. - protocol_dict["tau-p"] = 1 + # Do the MC move every 100 steps to be the same as AMBER. + protocol_dict["nstpcouple"] = 100 + # 25 times larger than nstpcouple * dt. + protocol_dict["tau-p"] = 2500 * timestep # Pressure in bar. protocol_dict["ref-p"] = ( f"{self._protocol.getPressure().bar().value():.5f}"