Changeset 3bd4a66 for tests/integration/MolecularDynamics

Timestamp:

Jul 17, 2017, 12:28:51 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Action_Thermostats, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults

Children:

b93bc5

Parents:

bf87c2

git-author:

Frederik Heber <frederik.heber@…> (07/06/17 22:23:34)

git-committer:

Frederik Heber <frederik.heber@…> (07/17/17 12:28:51)

Message:

Added integration test molecular dynamics of a water molecule.

• we test for forces (actually full state) in first two steps and the overall temperature profile.

Location:

tests/integration/MolecularDynamics

Files:

• post/water.ekin (added)
• post/water_initial_steps.data (added)
• pre/water.pdb (added)
• testsuite-integration-moleculardynamics-water.at (added)
• testsuite-integration-moleculardynamics.at (added)