On Wed, Sep 18, 2013, FyD wrote:
>
> If you construct ATP from
> http://q4md-forcefieldtools.org/REDDB/Project/F-90/ you will see that
> the ATP mol2 file (FF lib) is composed of 4 residues; loading a FF lib
> composed of >1 residue_s_ in the LEaP program can only be used if the
> PDB file used to match the FF lib only contains ATP (i.e. not an
> ATP-protein complex for instance). This is a strong limitation in
> LEaP.
I don't understand this, and I guess an example would help. We routinely
load FF lib files that contain more than 1 residue, and use them to create
protein-ligand files with no limitations that resemble the one your mention
above. (For example, the standard protein libraries are lib files that
contain many residues.)
...thx...dac
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Received on Wed Sep 18 2013 - 05:00:03 PDT
