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BondStretch.h File Reference

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Classes

class  ForceFields::UFF::BondStretchContrib
 The bond-stretch term for the Universal Force Field. More...

Namespaces

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

Functions

double ForceFields::UFF::Utils::calcBondRestLength (double bondOrder, const AtomicParams *end1Params, const AtomicParams *end2Params)
 calculates and returns the UFF rest length for a bond
double ForceFields::UFF::Utils::calcBondForceConstant (double restLength, const AtomicParams *end1Params, const AtomicParams *end2Params)
 calculates and returns the UFF force constant for a bond
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