Chemical shift prediction (#14)

* Bugfix for 4-point water * Update NMR fit force fields * Timeseries analysis * Update scalar couplings for bpti, hewl, ubq * Fix bracket error in benchmark_targets * Disable time series analysis by default * Benchmark targets for Ala6 and Ala7 * Time series analysis for H bond scalar couplings * Chemical shifts with SHIFTX2 and SPARTA+ * v0.0.3 SMIRNOFF FFs
openforcefield · May 2, 2024 · 82c897b · 82c897b
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diff --git a/devtools/conda-envs/proteinbenchmark.yaml b/devtools/conda-envs/proteinbenchmark.yaml
@@ -18,11 +18,11 @@ dependencies:
   # MM calculations
   - ambertools
   - cudatoolkit
-  - openeye-toolkits
+  - openeye-toolkits=2022.1.1
   - openff-forcefields
   - openff-toolkit>=0.13.0
   - openff-units
-  - openmm>=8.0.0
+  - openmm>=8.1.1
   - openmmforcefields>=0.12.0
   - openmmtools