On Mon, Aug 09, 2010, Alan wrote:
>
> I am just trying a simple exercise to understand nab.
>
> I am doing this very simple example:
>
> molecule m;
> m = linkprot("A", "CCC", "");
> putpdb("res.pdb", m);
Please take seriously the comments in the Users' Manual:
"The linkprot() and link_na() routines given here are limited commands that
may sometimes be useful, and are included for backwards compatibility with
previous versions of NAB"
and
"The newer (and generally recommended) way to generate biomolecules uses the
getpdb_prm() function described in Chapter 6 [should be 14]"
>
> What I would like to extend above to do a energy minimisation on the
> molecule above but without having to write a pdb (putpdb) and re-read
> it again with 'getpdb_prm'.
You can't do this...if you want to run energy minimizations, you need to read
Chapter 14.
....dac
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Received on Mon Aug 09 2010 - 08:00:10 PDT
