SimTK: OpenMM: [#1630] Add set/getHalgrenConstants() function to AmoebaVdwForce to allow Halgren gamma and delta to be manipulated

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Date:
2012-03-14 02:35

Priority:
3

State:
Open

Submitted by:
John Chodera (jchodera)

Assigned to:
Peter Eastman (peastman)

Summary:
Add set/getHalgrenConstants() function to AmoebaVdwForce to allow Halgren gamma and delta to be manipulated

Detailed description
The Halgren parameters gamma and delta in AMOEBA's AmoebaVdwForce can modulate the "softness" of the Halgren buffered 14-7 potential, which can be useful in producing "soft-core" forms of this potential for free energy calculations. It would therefore be useful to have a pair of functions to get and set the "gamma" and "delta" constants used in the Halgren potential, such as void setHalgrenConstants(float gamma, float delta); void getHalgrenConstants(float &gamma, float &delta);
The Halgren parameters gamma and delta in AMOEBA's AmoebaVdwForce can modulate the "softness" of the Halgren buffered 14-7 potential, which can be useful in producing "soft-core" forms of this potential for free energy calculations. It would therefore be useful to have a pair of functions to get and set the "gamma" and "delta" constants used in the Halgren potential, such as void setHalgrenConstants(float gamma, float delta); void getHalgrenConstants(float &gamma, float &delta);

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Date: 2012-04-05 11:42 Sender: John Chodera It appears that we needed to allow the Halgren parameters (gamma, delta) for individual PAIRS of atoms to be manipulated in this way, which may require more extensive code changes. Let me also first investigate the alternative approach used by Pengyu Ren, as well as see if we can implement the necessary functionality using CustomNonbondedForce instead.

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