Dear all,
I am trying to use PDB files generated by tleap in ORCA and noticed that ORCA
has a problem assigning the correct elements because it can't process the
third column containing this information correctly.
My question now is: is there a reason why tleap does not print the element
identity in a column at the end of each line like it is done in PDB files from
the databank? I realized ORCA is looking for this column and not being able to
find it, uses the information in the third column which leads to erroneous
assignments.
Best,
Benedikt
--
Dr. Benedikt M. Flöser
Max-Planck-Institut für chemische Energiekonversion
Stiftstraße 34-36
45470 Mülheim a.d. Ruhr
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Received on Thu Jun 18 2020 - 00:30:03 PDT
