Commit f809d190 authored by Michael Sherman's avatar Michael Sherman
Browse files

Minor tweaks.

parent b3e08761
......@@ -21,8 +21,7 @@
#include "OpenMM.h"
#include <iostream>
#include <iomanip>
#include <cstdio>
#include <string>
using OpenMM::Vec3; // so we can just say "Vec3" below
......@@ -120,9 +119,11 @@ static void simulateNaCl() {
const AtomInfo& atom = atoms[n];
system.addParticle(atom.mass);
nonbond->addParticle(atom.charge,
atom.vdwRadiusInAng * OpenMM::NmPerAngstrom * SigmaPerVdwRadius,
atom.vdwRadiusInAng * OpenMM::NmPerAngstrom
* SigmaPerVdwRadius,
atom.vdwEnergyInKcal * OpenMM::KJPerKcal);
initialPositions.push_back(atoms[n].initPosInAngstroms * OpenMM::NmPerAngstrom);
initialPositions.push_back(atoms[n].initPosInAngstroms
* OpenMM::NmPerAngstrom);
}
// -------------------------------------------------------------------------
......
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