See the "run control" section for a working example of the
syntax to use when making .mdp entries, with and without detailed
documentation for values those entries might take. Everything can
- be cross-referenced, see the examples there. TODO Make more
- cross-references.
+ be cross-referenced, see the examples there.
+
+.. todo:: Make more cross-references.
Molecular dynamics parameters (.mdp options)
============================================
The file name can be changed with the ``-awh`` option.
The first :mdp:`awh1-ndim` columns of
each input file should contain the coordinate values, such that each row defines a point in
- coordinate space. Column :mdp:`awh1-ndim` + 1 should contain the PMF value for each point.
+ coordinate space. Column :mdp:`awh1-ndim` + 1 should contain the PMF value (in kT) for each point.
The target distribution column can either follow the PMF (column :mdp:`awh1-ndim` + 2) or
be in the same column as written by :ref:`gmx awh`.
(6)
power 6 for the radial term in the soft-core equation.
- (48)
- (deprecated) power 48 for the radial term in the soft-core equation.
- Note that sc-alpha should generally be much lower (between 0.001 and 0.003).
-
.. mdp:: sc-coul
(no)