Resp Multiconformational charge fitting!

From: (wrong string) Úlio Correia Preto <mcpreto_at_fc.up.pt>
Date: Wed 30 Oct 2002 11:50:52 +0000

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
Received on Wed Oct 30 2002 - 03:50:52 PST
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