From 0d4f8f4fd5b3857b9403f594f41be78d0ff7e7d3 Mon Sep 17 00:00:00 2001
From: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
Date: Thu, 7 Dec 2023 15:33:58 -0700
Subject: [PATCH 1/2] update to openff_unconstrained-2.1.0 as the default ff

---
 espaloma/graphs/deploy.py | 9 +++++----
 1 file changed, 5 insertions(+), 4 deletions(-)

diff --git a/espaloma/graphs/deploy.py b/espaloma/graphs/deploy.py
index 86216a99..355c5d6e 100644
--- a/espaloma/graphs/deploy.py
+++ b/espaloma/graphs/deploy.py
@@ -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",
+    forcefield="openff_unconstrained-2.1.0",
     suffix="",
     charge_method="nn",
     create_system_kwargs={},
@@ -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)
 

From 2606fb762393d703acb5aa5ec23c41215ecca59f Mon Sep 17 00:00:00 2001
From: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
Date: Tue, 8 Oct 2024 12:41:45 -0700
Subject: [PATCH 2/2] update to newest ff

---
 espaloma/graphs/deploy.py | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/espaloma/graphs/deploy.py b/espaloma/graphs/deploy.py
index 355c5d6e..45afba18 100644
--- a/espaloma/graphs/deploy.py
+++ b/espaloma/graphs/deploy.py
@@ -29,7 +29,7 @@
 # =============================================================================
 
 
-def load_forcefield(forcefield="openff_unconstrained-2.1.0"):
+def load_forcefield(forcefield="openff_unconstrained-2.2.1"):
     # get a forcefield
     try:
         ff = ForceField("%s.offxml" % forcefield)
@@ -41,7 +41,7 @@ def load_forcefield(forcefield="openff_unconstrained-2.1.0"):
 
 def openmm_system_from_graph(
     g,
-    forcefield="openff_unconstrained-2.1.0",
+    forcefield="openff_unconstrained-2.1.1",
     suffix="",
     charge_method="nn",
     create_system_kwargs={},
@@ -53,7 +53,7 @@ def openmm_system_from_graph(
     g : `espaloma.Graph`
         Input graph.
 
-    forcefield : `str`, optional, default='openff_unconstrained-2.1.0'
+    forcefield : `str`, optional, default='openff_unconstrained-2.1.1'
         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)