dev-manual/language-features.rst
dev-manual/naming.rst
dev-manual/overview.rst
+ dev-manual/physical_validation.rst
dev-manual/redmine-states.png
dev-manual/relocatable-binaries.rst
dev-manual/reportstyle.rst
- ``integrator = md-vv``
* *Long-range corrections LJ*:
- ``vdwtype = PME``
- - ``vdwtype = cut-off``, ``vdw-modifier = force-switch``,
- ``rvdw-switch = 0.8``
+ - ``vdwtype = cut-off``, ``vdw-modifier = force-switch``, ``rvdw-switch = 0.8``
**Water**:
- ``integrator = md-vv``
* *Long-range corrections LJ*:
- ``vdwtype = PME``
- - ``vdwtype = cut-off``, ``vdw-modifier = force-switch``,
- ``rvdw-switch = 0.8``
+ - ``vdwtype = cut-off``, ``vdw-modifier = force-switch``, ``rvdw-switch = 0.8``
* *Long-range corrections electrostatics*:
- ``coulombtype = PME``, ``fourierspacing = 0.05``
* *Constraint algorithms*:
- - ``constraint-algorithm = lincs``, ``lincs-order = 6``,
- ``lincs-iter = 2``
+ - ``constraint-algorithm = lincs``, ``lincs-order = 6``, ``lincs-iter = 2``
- ``constraint-algorithm = none``
- SETTLE
-
+
Ensemble tests
^^^^^^^^^^^^^^
gmxtree
uncrustify
testutils
+ physical_validation
.. TODO: Consider what is the most reasonable structure; currently, this list
here does not make much sense in the overall organization and creates a
build system dependencies for easier processing in CMake.
include-what-you-use
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