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lines changed Original file line number Diff line number Diff line change @@ -4,6 +4,20 @@ pontibus Change Log
44
55.. current developments
66
7+ v0.2.0
8+ ====================
9+
10+ **Added: **
11+
12+ * The ability to solvate systems using OpenMM for the RFE Protocol (PR #140).
13+
14+ **Changed: **
15+
16+ * The default solvation backend for RFE calculations is now OpenMM and
17+ the target density is 0.75 g/L.
18+
19+
20+
721v0.1
822====================
923
Original file line number Diff line number Diff line change @@ -5,7 +5,7 @@ dependencies:
55 - pip
66 - gufe >=1.6
77 - openff-toolkit >0.16.0
8- - openff-interchange >=0.4.4
8+ - openff-interchange >=0.4.8
99 - openff-nagl-base >=0.3.3
1010 # OpenFE stack deps
1111 - openfe >=1.6
@@ -36,5 +36,4 @@ dependencies:
3636 - pytest-xdist
3737 # docs
3838 - pip :
39- - git+https://github.com/openforcefield/openff-interchange@main
4039 - git+https://github.com/OpenFreeEnergy/ofe-sphinx-theme@a45f3edd5bc3e973c1a01b577c71efa1b62a65d6
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