2011-12-05 23:31
Submitted by:
Scott Carmichael (spc65openmm)
Assigned to:
Nobody (None)
implement addFunction() into more Custom Force classes

Detailed description
The CustomNonBondedForce class supports the addFunction method, which allows the energy function to be expressed as a list of tabulated values, but the Angle, Bond, and Torsion Custom Force classes do not. Would it be possible to extend these classes to support the addFunction method as well.
Supporting this method in those classes would allow complex functions (such as those represented using splines) to easily be implement openmm.

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Message  ↓
Date: 2013-04-05 18:28
Sender: Peter Eastman

Note that OpenMM 5.0 added a CustomCompoundBondForce which is a superset of all the other custom bonded forces, and does have addFunction(). So you can now use it to implement all the things you described. I'm leaving this feature request open, though, since addFunction() could still potentially be added to the other classes. It wouldn't add any new functionality, but it would provide a little more convenience.

Date: 2011-12-27 19:15
Sender: John Chodera

Corrected the title of this request (should be 'addFunction', not 'addForce'). Good idea!

Attached Files:


Field Old Value Date By
summaryimpliment addForce into more Custom Force classes2011-12-27 19:15jchodera