LennardJonesParameters.h

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#ifndef MOLECULARMECHANICS_LENNARDJONESPARAMETERS_H
#define MOLECULARMECHANICS_LENNARDJONESPARAMETERS_H

#include "../Interactions/LennardJones.h"

namespace Scine {
namespace MolecularMechanics {
class LennardJonesParameters {
 public:
  LennardJonesParameters(double vdwRadius, double wellDepth);

  LennardJones toMMLennardJones(const LennardJonesParameters& otherLjParameters, double scalingFactor) const;

 private:
  double vdwRadius_; // Unit: Angstrom
  double wellDepth_; // Unit: kcal/mol
};

} // namespace MolecularMechanics
} // namespace Scine

#endif // MOLECULARMECHANICS_BONDPARAMETERS_H