AMBER Archive (2005)

Subject: RE: AMBER: ew_bspline.h error

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Fri Aug 19 2005 - 13:33:57 CDT

> i need help! i tried to run minimization on an
> extended protein with 573 residues in vacuo (serial
> run) , and i got this error:
>
> 4. RESULTS
> --------------------------------------------------------------
> ------------------
>
> ---------------------------------------------------
>
> eedmeth=4: Setting switch to one everywhere
>
> ---------------------------------------------------
> nfft1-3 too large! check on MAXNFFT in ew_bspline.h

Can you post your input file please. I suspect that you are not actually
running a gas phase simulation since the code should never reach the check
for this error message when an ewald simulation is not being done.

Check that you have ntb=0.

All the best
Ross

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|\oss Walker

| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
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