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pair_lj_cut_tip4p_long_opt.h
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Sat, Sep 7, 21:22
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rLAMMPS lammps
pair_lj_cut_tip4p_long_opt.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 PAIR_CLASS
PairStyle(lj/cut/tip4p/long/opt,PairLJCutTIP4PLongOpt)
#else
#ifndef LMP_PAIR_LJ_CUT_TIP4P_LONG_OPT_H
#define LMP_PAIR_LJ_CUT_TIP4P_LONG_OPT_H
#include "pair_lj_cut_tip4p_long.h"
namespace LAMMPS_NS {
class PairLJCutTIP4PLongOpt : public PairLJCutTIP4PLong {
public:
PairLJCutTIP4PLongOpt(class LAMMPS *);
virtual ~PairLJCutTIP4PLongOpt() {};
virtual void compute(int, int);
virtual double memory_usage();
protected:
template < const int, const int, const int, const int >
void eval();
void compute_newsite_opt(const double *, const double *,
const double *, double *) const;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: TIP4P hydrogen is missing
The TIP4P pairwise computation failed to find the correct H atom
within a water molecule.
E: TIP4P hydrogen has incorrect atom type
The TIP4P pairwise computation found an H atom whose type does not
agree with the specified H type.
*/
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