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pair_lj_sdk_coul_msm.h
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Created
Tue, Aug 27, 06:49
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1 KB
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text/x-c++
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Thu, Aug 29, 06:49 (2 d)
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rLAMMPS lammps
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
)
PairStyle
(
cg
/
cmm
/
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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