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 53a85a was 53a85a, checked in by Frederik Heber <frederik.heber@…>, 7 years ago |
|
Added integration test on Potential Fitting for water.
- we fit harmonic_bond and harmonic_angle but the parameters aren't any good
naturally. This mostly checks save-homologies and parse-homologies on the
MD trajectories.
|
-
Property mode
set to
100644
|
|
File size:
561 bytes
|
| Line | |
|---|
| 1 | REMARK created by molecuilder on Tue Feb 26 16:16:10 2013, time step 0
|
|---|
| 2 | ATOM 1 O01 0non 01 0.000 0.000 0.000 0.00 0.00 O 0
|
|---|
| 3 | ATOM 2 H01 0non 01 0.720 0.000 0.558 0.00 0.00 H 0
|
|---|
| 4 | ATOM 3 H02 0non 01 -0.720 0.000 0.558 0.00 0.00 H 0
|
|---|
| 5 | CONECT 1 2 3
|
|---|
| 6 | CONECT 2 1
|
|---|
| 7 | CONECT 3 1
|
|---|
| 8 | END
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
