On Tue, Apr 30, 2024, Javier Carmona Garcia via AMBER wrote:
>
>Just as a quick update to this. I was playing a bit with the atom type
>definitions of other systems and it looks like the moment that dihedral
>angles are considered (my system only has 3 atoms and, therefore, did not
>need any dihedral parameters), dihedral angle parameters are not recognized
>by tleap if the atom types have more than two characters.
We can look into this; but generally, you are playing with fire in having
atom types longer than two characters. This part of the code is really old,
and was written expecting two characters. Much of it may actually work with
longer (certainly no longer than 4 character) atom types, but I don't of any
real testing of such an option.
....dac
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Received on Fri May 03 2024 - 09:30:03 PDT
