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RDKit
Open-source cheminformatics and machine learning.
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#include <ForceField/Contrib.h>
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... | |