On Fri, Feb 20, 2015, Shreeramesh wrote:
>
> I attached the "lig.mol2: file which contains two chlorine atom. While
> running tleap "lig.mol2" was combined with another ligand "lig2.mol2".
The mol2 files you have use Tripos atom types, which will not be known to
Amber. Actually, I can't figure out how the tleap script you attached could
possibly have worked. (Maybe there is lots of stuff in the lig.frcmod file
that I am not expecting).
(One wild guess: the tleap script refers to LIG.mol2, whereas the file you
attached to your email was named lig.mol2. Did you attach the wrong files?
Try to construct a minimal example [just one ligand, one operation] that
illustrates the problem.)
(Developers: we should try to detect Tripos atoms types upon loading a mol2
file in tleap, and output an approriate warning message to the user.)
....dac
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Received on Fri Feb 20 2015 - 05:30:03 PST
