RE: AMBER: ew_bspline.h error

From: Ross Walker <ross.rosswalker.co.uk>
Date: Fri, 26 Aug 2005 08:03:29 -0700

Dear KH,

> > i tried to run minimization again and still it gave
> > the same error
> >
> > nfft1-3 too large! check on MAXNFFT in ew_bspline.h
> >
> >
> > i wanted to run in vacum because the structure is too
> > long (extended) and cant afford to solvate the
> > protein. i just wanted to see the minimized structure.
> > is it because the structure is too long?

Please apply the attached bugfix to $AMBERHOME/src/sander/ew_setup.f and
then, after recompiling, you should find that your simulation will now work.

All the best
Ross

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Received on Fri Aug 26 2005 - 16:53:03 PDT
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