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Commit f809d190 authored by Michael Sherman's avatar Michael Sherman
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Minor tweaks.

parent b3e08761
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Showing with 5 additions and 4 deletions
examples/HelloSodiumChloride.cpp
View file @ f809d190
...@@ -21,8 +21,7 @@ ...@@ -21,8 +21,7 @@
#include "OpenMM.h" #include "OpenMM.h"
#include <iostream> #include <cstdio>
#include <iomanip>
#include <string> #include <string>
using OpenMM::Vec3; // so we can just say "Vec3" below using OpenMM::Vec3; // so we can just say "Vec3" below
...@@ -120,9 +119,11 @@ static void simulateNaCl() { ...@@ -120,9 +119,11 @@ static void simulateNaCl() {
const AtomInfo& atom = atoms[n]; const AtomInfo& atom = atoms[n];
system.addParticle(atom.mass); system.addParticle(atom.mass);
nonbond->addParticle(atom.charge, nonbond->addParticle(atom.charge,
atom.vdwRadiusInAng * OpenMM::NmPerAngstrom * SigmaPerVdwRadius, atom.vdwRadiusInAng * OpenMM::NmPerAngstrom
* SigmaPerVdwRadius,
atom.vdwEnergyInKcal * OpenMM::KJPerKcal); atom.vdwEnergyInKcal * OpenMM::KJPerKcal);
initialPositions.push_back(atoms[n].initPosInAngstroms * OpenMM::NmPerAngstrom); initialPositions.push_back(atoms[n].initPosInAngstroms
* OpenMM::NmPerAngstrom);
} }
// ------------------------------------------------------------------------- // -------------------------------------------------------------------------
......
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