On Tue, 3 Mar 2015 17:20:12 +0530
Akash Deep Biswas <biswasakash95.gmail.com> wrote:
> I suggest
> Please check the number of bonds attached to the molecule, and check
> the proper arrangement of the H bonds, you can use argus Lab for
> adding the missing no. of H bonds without changing the orientation of
> the molecule
Antechamber will try and find the bonds itself as the PDB doesn't
contain connection information anymore. Adding hydrogen is by far not
as trivial as just using some tool because said tool will have to make
a guess at bond orders or use this information from the input file...
Cheers,
Hannes.
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Received on Tue Mar 03 2015 - 04:00:05 PST
