Reduced default constraint tolerance to 1e-5

openmmapi/src/BrownianIntegrator.cpp

@@ -45,7 +45,7 @@ BrownianIntegrator::BrownianIntegrator(double temperature, double frictionCoeff,
     setTemperature(temperature);
     setFriction(frictionCoeff);
     setStepSize(stepSize);
-    setConstraintTolerance(1e-4);
+    setConstraintTolerance(1e-5);
     setRandomNumberSeed((int) time(NULL));
 }
 

openmmapi/src/CustomIntegrator.cpp

@@ -44,7 +44,7 @@ using std::vector;
 
 CustomIntegrator::CustomIntegrator(double stepSize) : globalsAreCurrent(true), forcesAreValid(false) {
     setStepSize(stepSize);
-    setConstraintTolerance(1e-4);
+    setConstraintTolerance(1e-5);
     setRandomNumberSeed((int) time(NULL));
     kineticEnergy = "m*v*v/2";
 }

openmmapi/src/LangevinIntegrator.cpp

@@ -45,7 +45,7 @@ LangevinIntegrator::LangevinIntegrator(double temperature, double frictionCoeff,
     setTemperature(temperature);
     setFriction(frictionCoeff);
     setStepSize(stepSize);
-    setConstraintTolerance(1e-4);
+    setConstraintTolerance(1e-5);
     setRandomNumberSeed((int) time(NULL));
 }
 

openmmapi/src/VariableLangevinIntegrator.cpp

@@ -46,7 +46,7 @@ VariableLangevinIntegrator::VariableLangevinIntegrator(double temperature, doubl
     setTemperature(temperature);
     setFriction(frictionCoeff);
     setErrorTolerance(errorTol);
-    setConstraintTolerance(1e-4);
+    setConstraintTolerance(1e-5);
     setRandomNumberSeed((int) time(NULL));
 }
 

openmmapi/src/VariableVerletIntegrator.cpp

@@ -42,7 +42,7 @@ using std::string;
 using std::vector;
 
 VariableVerletIntegrator::VariableVerletIntegrator(double errorTol) : errorTol(errorTol) {
-    setConstraintTolerance(1e-4);
+    setConstraintTolerance(1e-5);
 }
 
 void VariableVerletIntegrator::initialize(ContextImpl& contextRef) {

openmmapi/src/VerletIntegrator.cpp

@@ -42,7 +42,7 @@ using std::vector;
 
 VerletIntegrator::VerletIntegrator(double stepSize) {
     setStepSize(stepSize);
-    setConstraintTolerance(1e-4);
+    setConstraintTolerance(1e-5);
 }
 
 void VerletIntegrator::initialize(ContextImpl& contextRef) {