AMBER Archive (2005)

Subject: RE: AMBER: ew_bspline.h error

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Fri Aug 26 2005 - 10:03:29 CDT


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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|\oss Walker

| Department of Molecular Biology TPC15 |
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