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update to openff_unconstrained-2.1.0 as the default ff #201

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update to openff_unconstrained-2.1.0 as the default ff #201

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0d4f8f4
update to openff_unconstrained-2.1.0 as the default ff
mikemhenry Dec 7, 2023
7c01e90
Merge branch 'main' into feat/update_default_openff_ff
mikemhenry Apr 19, 2024
a6bce95
Merge branch 'main' into feat/update_default_openff_ff
mikemhenry Oct 8, 2024
c488914
Merge branch 'main' into feat/update_default_openff_ff
mikemhenry Oct 8, 2024
2606fb7
update to newest ff
mikemhenry Oct 8, 2024
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9 changes: 5 additions & 4 deletions espaloma/graphs/deploy.py
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Original file line number Diff line number Diff line change
Expand Up @@ -29,18 +29,19 @@
# =============================================================================


def load_forcefield(forcefield="openff_unconstrained-2.0.0"):
def load_forcefield(forcefield="openff_unconstrained-2.1.0"):
# get a forcefield
try:
ff = ForceField("%s.offxml" % forcefield)
except:
except Exception as e:
print(e)
raise NotImplementedError
return ff


def openmm_system_from_graph(
g,
forcefield="openff_unconstrained-2.0.0",
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Could also bump up to 2.2.0 as of today

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what about as of today?

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2.2.0 would be fine but 2.2.1 is the newest

Shouldn't need anything special at the packaging level, the latest openff-forcefields is difficult to not pull down

forcefield="openff_unconstrained-2.1.0",
suffix="",
charge_method="nn",
create_system_kwargs={},
Expand All @@ -52,7 +53,7 @@ def openmm_system_from_graph(
g : `espaloma.Graph`
Input graph.

forcefield : `str`
forcefield : `str`, optional, default='openff_unconstrained-2.1.0'
Name of the force field. Have to be Open Force Field.
(this forcefield will be used to assign nonbonded parameters, but all of its valence parameters will be overwritten)

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