RDKit
Open-source cheminformatics and machine learning.
UFF/Nonbonded.h File Reference

Go to the source code of this file.

Classes

class  ForceFields::UFF::vdWContrib
 the van der Waals term for the Universal Force Field More...
 

Namespaces

 ForceFields
 
 ForceFields::UFF
 
 ForceFields::UFF::Utils
 

Functions

double ForceFields::UFF::Utils::calcNonbondedMinimum (const AtomicParams *at1Params, const AtomicParams *at2Params)
 calculates and returns the UFF minimum position for a vdW contact More...
 
double ForceFields::UFF::Utils::calcNonbondedDepth (const AtomicParams *at1Params, const AtomicParams *at2Params)
 calculates and returns the UFF well depth for a vdW contact More...