Package ffx.algorithms.groovy

package ffx.algorithms.groovy

Classes

Class	Description
BARDualTopologyTest
BARFilesTest
BARSingleTopologyTest
ClusteringTest	Tests the Cluster command to assess clustering based on distances.
DynamicsBeemanBerendsenTest
DynamicsInitVelocitiesTest
DynamicsNVETest
DynamicsNVTTest	Test NVT dynamics on a waterbox.
DynamicsOpenMMRESPANVETest
DynamicsOpenMMStochasticTest
DynamicsRESPANVETest
DynamicsStochasticTest
ManyBodyTest	Tests many body optimization and the many body groovy script under global, box and monte carlo parameter conditions.
MBARFilesTest
MinimizeCrystalsTest	Tests CrystalMin and CrystalMin.groovy scripts for -e -I -f and -c flags.
MinimizeTest	Tests Minimize command to determine if the resulting potential energies with the -e and -I flags works properly.
OSTGradientTest
SimulatedAnnealingTest
SuperposeCrystalsTest	Tests SuperposeCrystals command to verify crystals are being aligned and compared.
ThermodynamicsTest	Tests the functionality of the OST algorithm in Force Field X, both by running a very simple and quick OST run, and setting up a number of systems, comparing output energies and gradients from the starting algorithmConfig.