From e7717ad6e3e3c1d01d3846d64b43c29b0a671271 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Thu, 23 May 2024 14:24:20 +0100 Subject: [PATCH] Need to re-link properties to the reference state since LJ is lost. --- src/somd2/runner/_runner.py | 1 + 1 file changed, 1 insertion(+) diff --git a/src/somd2/runner/_runner.py b/src/somd2/runner/_runner.py index 40637c4..8adf5a1 100644 --- a/src/somd2/runner/_runner.py +++ b/src/somd2/runner/_runner.py @@ -114,6 +114,7 @@ def __init__(self, system, config): _logger.info("Applying SOMD1 perturbation compatibility.") self._system = _make_compatible(self._system) + self._system = _morph.link_to_reference(self._system) # Next, swap the water topology so that it is in AMBER format.