On Mon, May 04, 2020, Robert Molt wrote:
>leap added a OH in the C1 position of the ABB residue. This was not intended.
Just to add what Christina said, and to make a more general point:
tleap is a "bookkeeping" program: it just compares the atoms in the
loaded libraries with those in the input PDB file. In the end, the
prmtop files always match the library file.
So, in this language, tleap doesn't "add" any atoms: it just ends up
making a prmtop file with the atoms that are in libraries.
....dac
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Received on Mon May 04 2020 - 08:00:02 PDT
