From 90aee7cc401203a5b1c96077ee13da1ffda2ec04 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Tue, 26 May 2026 22:04:53 +0100 Subject: [PATCH] Add support for GCMC in osmotic ensemble. --- src/somd2/runner/_base.py | 6 +----- 1 file changed, 1 insertion(+), 5 deletions(-) diff --git a/src/somd2/runner/_base.py b/src/somd2/runner/_base.py index 9e9f2c6..13a670e 100644 --- a/src/somd2/runner/_base.py +++ b/src/somd2/runner/_base.py @@ -647,11 +647,6 @@ def __init__(self, system, config): _logger.error(msg) raise ValueError(msg) - if self._config.pressure != None: - msg = "GCMC simulations must be run in the NVT ensemble." - _logger.error(msg) - raise ValueError(msg) - if isinstance(self._system, list): mols = self._system[0] else: @@ -894,6 +889,7 @@ def __init__(self, system, config): "lambda_schedule": self._config.lambda_schedule, "no_logger": True, "num_ghost_waters": self._config.gcmc_num_waters, + "pressure": self._config.pressure, "overwrite": self._config.overwrite, "radius": str(self._config.gcmc_radius), "reference": self._config.gcmc_selection,