AMBER Archive (2002)

Subject: Re: Resp Multiconformational charge fitting!

From: Pascal Bonnet (pascal.bonnet_at_man.ac.uk)
Date: Wed Dec 18 2002 - 04:21:46 CST

Hi Marco,

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

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

Cheers.
pascal

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 

-- 
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 Dr. Pascal Bonnet
 School of Pharmacy and Pharmaceutical Sciences,
 University of Manchester, Oxford Road,
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 Tel:(+44) (0)161 275 2431
 http://www.man.ac.uk/~mbpsspb3