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Sun, Nov 10, 21:56

compute_dihedral.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 COMPUTE_CLASS
ComputeStyle(dihedral,ComputeDihedral)
#else
#ifndef LMP_COMPUTE_DIHEDRAL_H
#define LMP_COMPUTE_DIHEDRAL_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeDihedral : public Compute {
public:
ComputeDihedral(class LAMMPS *, int, char **);
~ComputeDihedral();
void init();
void compute_vector();
private:
int nsub;
class DihedralHybrid *dihedral;
double *emine;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Compute bond must use group all
Bond styles accumlate energy on all atoms.
E: Unrecognized bond style in compute bond command
Self-explanatory.
E: Energy was not tallied on needed timestep
You are using a thermo keyword that requires potentials to
have tallied energy, but they didn't on this timestep. See the
variable doc page for ideas on how to make this work.
*/

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