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fix: only check gmx version if applicable
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KRiedmiller committed Sep 27, 2024
1 parent e0cd397 commit 0d7e96c
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion src/kimmdy/utils.py
Original file line number Diff line number Diff line change
Expand Up @@ -368,7 +368,7 @@ def check_gmx_version(config):
if not config.dryrun:
raise SystemError(m)
if hasattr(config, "changer") and hasattr(config.changer, "coordinates"):
if config.changer.coordinates.slow_growth_pairs:
if config.changer.coordinates.slow_growth_pairs and config.changer.coordinates.slow_growth:
m = "Note: slow growth of pairs is only supported by >= gromacs 2023.2. To disable morphing pairs in config: md.changer.coordinates.slow_growth_pairs = false"
config._logmessages["debugs"].append(f"Gromacs version: {version}")
config._logmessages["errors"].append(m)
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