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 |
| The Scripps Research Institute |
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- application/octet-stream attachment: bugfix.50
Received on Fri Aug 26 2005 - 16:53:03 PDT
