[AMBER] using nab to create peptides and minimise

From: Alan <alanwilter.gmail.com>
Date: Mon, 9 Aug 2010 15:32:33 +0100

Hi there,

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);

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'.

Is it possible? If so, how? And would get N- and C- termini atoms
added automatically?

Thanks,

Alan 

-- 
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
>>http://www.bio.cam.ac.uk/~awd28<<
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Aug 09 2010 - 08:00:06 PDT
Custom Search