dihedral_opls.h
88a882b4575dlammm-devel

dihedral_opls.h
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			/* -- c++ -- ----------------------------------------------------------
			LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
			http://lammps.sandia.gov, Sandia National Laboratories
			Steve Plimpton, sjplimp@sandia.gov

			Copyright (2003) Sandia Corporation. Under the terms of Contract
			DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
			certain rights in this software. This software is distributed under
			the GNU General Public License.

			See the README file in the top-level LAMMPS directory.
			------------------------------------------------------------------------- */

			#ifdef DIHEDRAL_CLASS

			DihedralStyle(opls,DihedralOPLS)

			#else

			#ifndef LMP_DIHEDRAL_OPLS_H
			#define LMP_DIHEDRAL_OPLS_H

			#include <stdio.h>
			#include "dihedral.h"

			namespace LAMMPS_NS {

			class DihedralOPLS : public Dihedral {
			public:
			DihedralOPLS(class LAMMPS *);
			virtual ~DihedralOPLS();
			virtual void compute(int, int);
			void coeff(int, char **);
			void write_restart(FILE *);
			void read_restart(FILE *);
			void write_data(FILE *);

			protected:
			double k1,k2,k3,k4;

			virtual void allocate();
			};

			}

			#endif
			#endif

			/* ERROR/WARNING messages:

			W: Dihedral problem: %d %ld %d %d %d %d

			Conformation of the 4 listed dihedral atoms is extreme; you may want
			to check your simulation geometry.

			E: Incorrect args for dihedral coefficients

			Self-explanatory. Check the input script or data file.

			*/