Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F68761054
dihedral_charmm.h
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Fri, Jun 28, 19:57
Size
1 KB
Mime Type
text/x-c
Expires
Sun, Jun 30, 19:57 (2 d)
Engine
blob
Format
Raw Data
Handle
18481449
Attached To
rLAMMPS lammps
dihedral_charmm.h
View Options
/* -*- 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(charmm,DihedralCharmm)
#else
#ifndef LMP_DIHEDRAL_CHARMM_H
#define LMP_DIHEDRAL_CHARMM_H
#include <stdio.h>
#include "dihedral.h"
namespace LAMMPS_NS {
class DihedralCharmm : public Dihedral {
public:
DihedralCharmm(class LAMMPS *);
virtual ~DihedralCharmm();
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:
double *k,*weight,*cos_shift,*sin_shift;
int *multiplicity,*shift;
double **lj14_1,**lj14_2,**lj14_3,**lj14_4;
int implicit,weightflag;
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 charmm is incompatible with Pair style
Dihedral style charmm must be used with a pair style charmm
in order for the 1-4 epsilon/sigma parameters to be defined.
*/
Event Timeline
Log In to Comment