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forcefieldalexandria.h
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forcefieldalexandria.h
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/**********************************************************************
forcefieldalexandriaf.h - Alexandria force field.
Copyright (C) 2009 by Frank Peters <e.a.j.f.peters@tue.nl>
Copyright (C) 2006 by Tim Vandermeersch <tim.vandermeersch@gmail.com>
Copyright (C) 2021 by David van der Spoel <david.vanderspoel@icm.uu.se>
This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
***********************************************************************/
#include <vector>
#include <string>
#include <map>
#include <openbabel/forcefield.h>
#include <openbabel/base.h>
#include <openbabel/mol.h>
#include "forcefieldgaff.h"
namespace OpenBabel
{
// Class OBForceFieldAlexandria
// class introduction in forcefieldalexandria.cpp
class OBForceFieldAlexandria: public OBForceFieldGaff
{
public:
//! Constructor
explicit OBForceFieldAlexandria(const char* ID, bool IsDefault=true) : OBForceFieldGaff(ID, IsDefault)
{
SetPrmFile("alexandria.prm");
}
}; // class OBForceFieldAlexandria
}// namespace OpenBabel
//! \file forcefieldalexandria.h
//! \brief Alexandria force field