AMBER Archive (2005)

Subject: Re: AMBER: RESP charges - multiple conformations

From: FyD (fyd_at_u-picardie.fr)
Date: Tue Apr 19 2005 - 00:44:04 CDT

> I would like to determine RESP charges with a multiple-conformation
> charge-fitting scheme. First limitation is the 500-charge centre.

Modify the source & recompile. We did it for a huge number of
restraints/molecules etc... RESP needs to be modified & recomplied
See $AMBERHOME/src/resp/resp.f
      parameter (maxq = 2000)
      parameter (maxlgr = 200)
      parameter (maxmol = 100)

> Second,
> is the format for reading charge restrains (two rows per atom in the
> molecules).
> The fitting works for up to seven molecules.

No it works for more than 8: you have to use a new line in this case...

Use RED-I with 10 orientations and you will get it. I can also send you the
un-official RED-II web site for multi-conformation & multiorientation RESP fit
if you wish...

[...]
> Would be glad to know how to make RESP read more than two rows per atoms.

Please use RED-I or better RED-II and all is done automatically.

Regards, Francois 

-- 
  F.-Y. Dupradeau
DMAG EA 3901 & Faculte de Pharmacie, Amiens, France
The Scripps Research Institute, La Jolla, CA, USA
       --
http://www.u-picardie.fr/labo/lbpd/FyD.htm
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