Commit edafaced authored by John Chodera's avatar John Chodera
Browse files

Fixed same pressure unit conversion error in MonteCarloBarostatImpl.cpp that...

Fixed same pressure unit conversion error in MonteCarloBarostatImpl.cpp that occurs in tests.  Tests now pass.
parent 35c7dcfe
...@@ -73,7 +73,7 @@ void testIdealGas() { ...@@ -73,7 +73,7 @@ void testIdealGas() {
const int frequency = 10; const int frequency = 10;
const int steps = 1000; const int steps = 1000;
const double pressure = 1.5; const double pressure = 1.5;
const double pressureInMD = pressure/(AVOGADRO*1e-25); const double pressureInMD = pressure*(AVOGADRO*1e-25);
const double temp[] = {300.0, 600.0, 1000.0}; const double temp[] = {300.0, 600.0, 1000.0};
const double initialVolume = numParticles*BOLTZ*temp[1]/pressureInMD; const double initialVolume = numParticles*BOLTZ*temp[1]/pressureInMD;
const double initialLength = std::pow(initialVolume, 1.0/3.0); const double initialLength = std::pow(initialVolume, 1.0/3.0);
......
...@@ -73,7 +73,7 @@ void testIdealGas() { ...@@ -73,7 +73,7 @@ void testIdealGas() {
const int frequency = 10; const int frequency = 10;
const int steps = 1000; const int steps = 1000;
const double pressure = 1.5; const double pressure = 1.5;
const double pressureInMD = pressure/(AVOGADRO*1e-25); const double pressureInMD = pressure*(AVOGADRO*1e-25);
const double temp[] = {300.0, 600.0, 1000.0}; const double temp[] = {300.0, 600.0, 1000.0};
const double initialVolume = numParticles*BOLTZ*temp[1]/pressureInMD; const double initialVolume = numParticles*BOLTZ*temp[1]/pressureInMD;
const double initialLength = std::pow(initialVolume, 1.0/3.0); const double initialLength = std::pow(initialVolume, 1.0/3.0);
......
...@@ -72,7 +72,7 @@ void testIdealGas() { ...@@ -72,7 +72,7 @@ void testIdealGas() {
const int frequency = 10; const int frequency = 10;
const int steps = 1000; const int steps = 1000;
const double pressure = 1.5; const double pressure = 1.5;
const double pressureInMD = pressure/(AVOGADRO*1e-25); const double pressureInMD = pressure*(AVOGADRO*1e-25); // pressure in kJ/mol/nm^3
const double temp[] = {300.0, 600.0, 1000.0}; const double temp[] = {300.0, 600.0, 1000.0};
const double initialVolume = numParticles*BOLTZ*temp[1]/pressureInMD; const double initialVolume = numParticles*BOLTZ*temp[1]/pressureInMD;
const double initialLength = std::pow(initialVolume, 1.0/3.0); const double initialLength = std::pow(initialVolume, 1.0/3.0);
......
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