source: tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics.at@ 0aae02

Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision
Last change on this file since 0aae02 was 0aae02, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

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.
  • Property mode set to 100644
File size: 955 bytes
RevLine 
[0aae02]1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2017 Frederik Heber
4#
5# This program is free software: you can redistribute it and/or modify
6# it under the terms of the GNU General Public License as published by
7# the Free Software Foundation, either version 3 of the License, or
8# (at your option) any later version.
9#
10# This program is distributed in the hope that it will be useful,
11# but WITHOUT ANY WARRANTY; without even the implied warranty of
12# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13# GNU General Public License for more details.
14#
15# You should have received a copy of the GNU General Public License
16# along with this program. If not, see <http://www.gnu.org/licenses/>.
17#
18AT_BANNER([MoleCuilder - molecular dynamics integration])
19
20# testing molecular dynamics simulation of water
21m4_include([MolecularDynamics/testsuite-integration-moleculardynamics-water.at])
22
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