Hello AMBER users,
additionally I have to mention, a similar problem exists for tleap reading mol2 files, it ignores the flags for bonds and makes a single bond out of a double bond for example.
Cheers
Marko
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Gesendet: Do 07.03.2013 18:08
An: amber.ambermd.org
Betreff: tleap output of mol2 format with incorrect bond order
Hey and hello AMBER users and Developers,
today I had the experience that by modelling in tleap the output of the mol2 format lacks an information.
In my experience it is the correct bond order, if I set a bond order to "D" and write a mol2 file, it puts a "1" instead of a "2".
But internally tleap sets it correct, by writing an off file as lib with the same content, the bond order is correctly set to "2".
Is there a fix for that?
Many thanks for your help.
Cheers
Marko
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Received on Thu Mar 07 2013 - 11:00:02 PST
