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pair_lj_sdk_coul_msm.h
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Sat, Jun 22, 00:05

pair_lj_sdk_coul_msm.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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(lj/sdk/coul/msm,PairLJSDKCoulMSM)
#else
#ifndef LMP_PAIR_LJ_SDK_COUL_MSM_H
#define LMP_PAIR_LJ_SDK_COUL_MSM_H
#include "pair_lj_sdk_coul_long.h"
namespace LAMMPS_NS {
class PairLJSDKCoulMSM : public PairLJSDKCoulLong {
public:
PairLJSDKCoulMSM(class LAMMPS *);
virtual ~PairLJSDKCoulMSM() {};
virtual void compute(int, int);
virtual double single(int, int, int, int, double, double, double, double &);
virtual void *extract(const char *, int &);
private:
template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void eval_msm();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Must use 'kspace_modify pressure/scalar no' with Pair style
The kspace scalar pressure option is not (yet) compatible with at least one of
the defined Pair styles.
*/

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