SimTK: OpenMM: [#1582] implement addFunction() into more Custom Force classes

Share
Follow	Project Follow publicly Follow privately Unfollow See followers (45) List Map More info

Trackers

Date:
2011-12-05 23:31 Priority:
3

State:
Open

Submitted by:
Scott Carmichael (spc65openmm) Assigned to:
Nobody (None)

Summary:
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.

Add A Comment:

Comments:

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:

Changes

Field	Old Value	Date	By
summary	impliment addForce into more Custom Force classes	2011-12-27 19:15	jchodera

SimTK is maintained through Grant R01GM124443 01A1 from the National Institutes of Health (NIH). It was initially developed as part of the Simbios project funded by the NIH as part of the NIH Roadmap for Medical Research, Grant U54 GM072970.

Version 2.0.27. Website design by Viewfarm. Icons created by SimTK team using art by GraphBerry from www.flaticon.com under a CC BY 3.0 license. Forked from FusionForge 5.3.2.