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bond_oxdna2_fene.cpp
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Sat, Jun 22, 15:54

bond_oxdna2_fene.cpp
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/* ----------------------------------------------------------------------
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: Oliver Henrich (University of Strathclyde, Glasgow)
------------------------------------------------------------------------- */
#include <math.h>
#include <stdlib.h>
#include "bond_oxdna2_fene.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
BondOxdna2Fene::BondOxdna2Fene(LAMMPS *lmp) : BondOxdnaFene(lmp)
{
}
/* ---------------------------------------------------------------------- */
BondOxdna2Fene::~BondOxdna2Fene()
{
}
/* ----------------------------------------------------------------------
compute vector COM-sugar-phosphate backbone interaction site in oxDNA2
------------------------------------------------------------------------- */
void BondOxdna2Fene::compute_interaction_sites(double e1[3],
double e2[3], double r[3])
{
double d_cs_x=-0.34, d_cs_y=+0.3408;
r[0] = d_cs_x*e1[0] + d_cs_y*e2[0];
r[1] = d_cs_x*e1[1] + d_cs_y*e2[1];
r[2] = d_cs_x*e1[2] + d_cs_y*e2[2];
}

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