[AMBER] tleap PDB file in ORCA

From: Benedikt Flöser <benedikt.floeser.cec.mpg.de>
Date: Thu, 18 Jun 2020 09:22:46 +0200

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


Dr. Benedikt M. Flöser
Max-Planck-Institut für chemische Energiekonversion
Stiftstraße 34-36
45470 Mülheim a.d. Ruhr
AMBER mailing list
Received on Thu Jun 18 2020 - 00:30:03 PDT
Custom Search