10 #ifndef __RD_NONBONDED_H__ 11 #define __RD_NONBONDED_H__ 48 double threshMultiplier=10.0);
50 void getGrad(
double *pos,
double *grad)
const;
54 int d_at1Idx,d_at2Idx;
class to store atomic parameters for the Universal Force Field
the van der Waals term for the Universal Force Field
double calcNonbondedDepth(const AtomicParams *at1Params, const AtomicParams *at2Params)
calculates and returns the UFF well depth for a vdW contact
abstract base class for contributions to ForceFields
double getEnergy(double *pos) const
returns our contribution to the energy of a position
virtual vdWContrib * copy() const
return a copy
double calcNonbondedMinimum(const AtomicParams *at1Params, const AtomicParams *at2Params)
calculates and returns the UFF minimum position for a vdW contact
void getGrad(double *pos, double *grad) const
calculates our contribution to the gradients of a position
A class to store forcefields and handle minimization.