Hi,
Can anyone guide me how to write my potential in tabulated form? I tried to read the openmm guide but it is not clear how to do this job.
tabulated potential function
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Peter Eastman
- Posts: 2593
- Joined: Thu Aug 09, 2007 1:25 pm
Re: tabulated potential function
Can you describe the potential you want to create?
It generally involves creating a custom force of some type (the type depends on your interaction: is it bonded or nonbonded, how many particles does it involve, etc.). Then you define a TabulatedFunction containing the tabulated values, add it to the force, and write the energy expression for the force in terms of the tabulated function. There are several subclasses of TabulatedFunction depending on whether the function is 1, 2, or 3 dimensional, and whether it's continuous or discrete.
You'll most likely be using either CustomNonbondedForce (http://docs.openmm.org/latest/api-pytho ... ondedForce) or CustomCompoundBondForce (http://docs.openmm.org/latest/api-pytho ... dBondForce).
It generally involves creating a custom force of some type (the type depends on your interaction: is it bonded or nonbonded, how many particles does it involve, etc.). Then you define a TabulatedFunction containing the tabulated values, add it to the force, and write the energy expression for the force in terms of the tabulated function. There are several subclasses of TabulatedFunction depending on whether the function is 1, 2, or 3 dimensional, and whether it's continuous or discrete.
You'll most likely be using either CustomNonbondedForce (http://docs.openmm.org/latest/api-pytho ... ondedForce) or CustomCompoundBondForce (http://docs.openmm.org/latest/api-pytho ... dBondForce).