NAMD
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#include "ComputeNonbondedInl.h"
#include "ComputeNonbondedAlch.h"
#include "ComputeNonbondedBase.h"
Go to the source code of this file.
Macros | |
#define | FEPFLAG |
#define | CALCENERGY |
#define | NBTYPE NBPAIR |
#define | FULLELECT |
#define | MERGEELECT |
#define | SLOWONLY |
#define | NBTYPE NBSELF |
#define | FULLELECT |
#define | MERGEELECT |
#define | SLOWONLY |
Functions | |
void | fep_vdw_forceandenergies (BigReal A, BigReal B, BigReal r2, BigReal myVdwShift, BigReal myVdwShift2, BigReal switchdist2, BigReal cutoff2, BigReal switchfactor, Bool vdwForceSwitching, BigReal myVdwLambda, BigReal myVdwLambda2, Bool alchWCAOn, BigReal myRepLambda, BigReal myRepLambda2, BigReal *alch_vdw_energy, BigReal *alch_vdw_force, BigReal *alch_vdw_energy_2) |
#define CALCENERGY |
Definition at line 170 of file ComputeNonbondedFEP.C.
#define FEPFLAG |
Definition at line 169 of file ComputeNonbondedFEP.C.
#define FULLELECT |
Definition at line 187 of file ComputeNonbondedFEP.C.
#define FULLELECT |
Definition at line 187 of file ComputeNonbondedFEP.C.
#define MERGEELECT |
Definition at line 189 of file ComputeNonbondedFEP.C.
#define MERGEELECT |
Definition at line 189 of file ComputeNonbondedFEP.C.
#define NBTYPE NBPAIR |
Definition at line 185 of file ComputeNonbondedFEP.C.
#define NBTYPE NBSELF |
Definition at line 185 of file ComputeNonbondedFEP.C.
#define SLOWONLY |
Definition at line 192 of file ComputeNonbondedFEP.C.
#define SLOWONLY |
Definition at line 192 of file ComputeNonbondedFEP.C.
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inline |
Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.
Definition at line 17 of file ComputeNonbondedFEP.C.
References A, vdw_energy(), vdw_forceandenergy(), vdw_fswitch_energy(), vdw_fswitch_forceandenergy(), vdw_fswitch_shift(), and vdw_switch().