Dear Marko Wehle,
- a double bond is only empiric.
- a double bond does not exist in a force field; a stronger FF
constant is simply used.
- LEaP was designed to set up force fields for molecules; so no need
to define bond order (although they are used when building a structure
in XLEaP)
regards, Francois
> 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".
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Received on Thu Mar 07 2013 - 13:00:04 PST
