Changeset 9171d8 for doc/userguide/userguide.xml

Timestamp:

Apr 23, 2021, 8:53:22 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

ff2c52

Parents:

1be100

git-author:

Frederik Heber <frederik.heber@…> (03/27/21 22:52:52)

git-committer:

Frederik Heber <frederik.heber@…> (04/23/21 20:53:22)

Message:

Using lowest contribution found in homology container.

• also listing range of energy contributions found.
• DOCU: Made note in userguide.

File:

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

doc/userguide/userguide.xml

@@ -1345 +1345 @@
         whether the molecule candidate is stable or not. Note that this requires
         that a suitable homology container file has been loaded first that contains
-        all necessary fragments.</para>
+        all necessary fragments. If multiple entries and thus multiple energies
+        are present for a given fragment, then the lowest energy is taken for the
+        summation.</para>
         <note>The graph is automatically saturated with hydrogens in obeying
         the octet rule, i.e. hydrogen should not be given in the list of elements.</note>