On Fri, Sep 13, 2013, Jasim, Mahmood (Student) wrote:
>
> I am currently using Antechamber for preparing files to run MD on a
> docked complex. It works fine and I get the prepi and frcmod files. The
> problem is that the conformation of the ligand within the protein
> is being changed. What could be the problem?
You don't say enough about what you did to be of much help. But note: the
usual procdure is to make prepi and frcmod files using antechamber, load these
into tleap, then to use the loadPdb command to load the *original* docked
coordinates (with both protein and ligand). This way the coordinates are the
ones you originally had.
> Also I understand that
> Antechamber runs using AM1, what would be the command for using PM3
> instead?
You could use the "-ek" flag in antechamber, or just edit the sqm.in file.
(Please note that this is *not* a good thing to do if you want to generate
AM1-bcc charges.)
....dac
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Received on Fri Sep 13 2013 - 08:00:03 PDT
