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dihedral_charmmfsw.h
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Sat, Nov 2, 08:38

dihedral_charmmfsw.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(charmmfsw,DihedralCharmmfsw)
#else
#ifndef LMP_DIHEDRAL_CHARMMFSW_H
#define LMP_DIHEDRAL_CHARMMFSW_H
#include <stdio.h>
#include "dihedral.h"
namespace LAMMPS_NS {
class DihedralCharmmfsw : public Dihedral {
public:
DihedralCharmmfsw(class LAMMPS *);
virtual ~DihedralCharmmfsw();
virtual void compute(int, int);
virtual void coeff(int, char **);
virtual void init_style();
void write_restart(FILE *);
void read_restart(FILE *);
void write_data(FILE *);
protected:
int implicit,weightflag,dihedflag;
double cut_lj_inner14,cut_lj14,cut_coul14;
double evdwl14_12,evdwl14_6,cut_coulinv14;
double cut_lj_inner3inv,cut_lj_inner6inv,cut_lj3inv,cut_lj6inv;
double *k,*weight,*cos_shift,*sin_shift;
int *multiplicity,*shift;
double **lj14_1,**lj14_2,**lj14_3,**lj14_4;
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.
E: Incorrect multiplicity arg for dihedral coefficients
Self-explanatory. Check the input script or data file.
E: Incorrect weight arg for dihedral coefficients
Self-explanatory. Check the input script or data file.
E: Dihedral charmmfsw is incompatible with Pair style
Dihedral style charmmfsw must be used with a pair style charmm
in order for the 1-4 epsilon/sigma parameters to be defined.
*/

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