Changeset 9c5b79 for doc/userguide/userguide.xml

Timestamp:

May 19, 2021, 7:06:29 PM (4 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

0c8989

Parents:

1e490ec

git-author:

Frederik Heber <frederik.heber@…> (05/13/21 21:16:30)

git-committer:

Frederik Heber <frederik.heber@…> (05/19/21 19:06:29)

Message:

DOCU: Updated FitCompoundPotentialAction's call.

File:

• doc/userguide/userguide.xml (modified) (1 diff)

doc/userguide/userguide.xml

@@ -2416 +2416 @@
           <title xml:id="potentials.fit-compound-potential.title">Fitting many empirical potentials simultaneously</title>
           <para>Another way is using a file containing a specific set of
-          potential functions, possibly even with initial values.</para>
+          potential functions, possibly even with initial values.</para>
+          <para>The .potentials file needs to be loaded beforehand by using
+          the <link linkend="potentials.parse-potentials">parse potentials</link>
+          action. After the fit it needs to be saved using
+          <link linkend="potentials.save-potentials">save potentials</link>
+          to have it contain the updated values.</para>
           <programlisting>
   ... --fit-compound-potential \
       --fragment-charges 8 1 1 \
-      --potential-file water.potentials \
       --set-threshold 1e-3 \
       --training-file test.dat