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Includes wrapper for converting OpenMM Force objects into CVPack CVs #67

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Mar 15, 2024
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Updated docstring and README.md
craabreu committed Mar 15, 2024
commit 3787161547077d434e185dc6fa35cf59a1f3dcab
1 change: 1 addition & 0 deletions README.md
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@@ -46,6 +46,7 @@ The CVs implemented in CVPack are listed in the table below.
| [Helix RMSD content] | alpha-helix RMSD content of a sequence of residues |
| [Helix torsion content] | alpha-helix Ramachandran content of a sequence of residues |
| [Number of contacts] | number of contacts between two groups of atoms |
| [OpenMM Force wrapper] | converts an OpenMM Force object into a CVPack CV |
| [PathInCVSpace] | progress along (deviation from) a predefined path in CV space |
| [Radius of gyration] | radius of gyration of a group of atoms |
| [(Radius of gyration)^2]| square of the radius of gyration of a group of atoms |
3 changes: 2 additions & 1 deletion cvpack/openmm_force_wrapper.py
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@@ -18,7 +18,8 @@

class OpenMMForceWrapper(BaseCollectiveVariable):
r"""
A generic collective variable.
A collective variable whose numerical value is computed from the potential energy,
in kJ/mol, of an OpenMM force object.

Parameters
----------