Re: Resp Multiconformational charge fitting!

From: Pascal Bonnet <>
Date: Wed 18 Dec 2002 10:21:46 +0000

Hi Marco,

yes the procedure can use more than 5 conformations. (I used it with 15

I dont know if it is a problem of memory/compiling or input file,
without more information.


Marco Aurélio Correia Preto wrote:
> Dear Amber users:
> We are performing charge fittings in non-natural amino acids and we are
> using the multiconformational RESP methodology.
> We have encountered one problem; when we try the procedure using two
> conformations every thing went fine, but when we tried a five
> conformation fit we got a segmentation fault!
> Here is the header of the first stage input:
> resp-charges for multiconfurational scheme
> &cntrl
> nmol=5,
> ihfree=1,
> ioutopt=1
> &end
> After this, we have tried with three and four conformations and it also
> worked!
> My question is: Is this procedure limited to four structures only? If
> so, is there any way to use more than four conformations?
> Thamks for all your kind attention.
> Sincerely
> Marco Preto
> Chem. Dep.
> FCUP - Porto
> Portugal

 Dr. Pascal Bonnet
 School of Pharmacy and Pharmaceutical Sciences,
 University of Manchester, Oxford Road,
 Manchester, M13 9PL, U.K
 Tel:(+44) (0)161 275 2431
Received on Wed Dec 18 2002 - 02:21:46 PST
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