Action_Thermostats
Add_AtomRandomPerturbation
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChemicalSpaceEvaluator
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_oldresults
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
|
Last change
on this file since 2eded3e was c015b3, checked in by Frederik Heber <heber@…>, 13 years ago |
|
Added enable-switches for Qt-based GUI and python module and scripts.
- note that encapsulation in AS_IF is absolutely required as otherwise
lateron checks will produce strange errors as required checks reside
in an unseen if ..; then branch, initiated by AC_PROG() ... or other
contained macros.
- Added AM_CONDITIIONAL's to modify Makefile.ams depending on above enable
switches.
- AM_COND_IF controls whether certain Makefile's are produced or not.
- moved Python regression tests into own folder to control whether they
are executed or not.
- molecuildergui and libMolecuilderQtUI are only compiled with qtgui
enabled.
- same for pyMoleCuilder and its scripts only when python enabled.
|
-
Property mode
set to
100644
|
|
File size:
243 bytes
|
| Line | |
|---|
| 1 | particles {
|
|---|
| 2 | particle: particle_type=Argon, element_name=Ar, sigma=1, epsilon=1, sigma14=1, epsilon14=1, mass=1, free=3, charge=0;
|
|---|
| 3 | };
|
|---|
| 4 | nonbonded_2body_potentials {
|
|---|
| 5 | ljspline: particle_type1=Argon, particle_type2=Argon, r_cut=2.3, r_l=1.9;
|
|---|
| 6 | };
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
