> 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 |
| Tel: +1 858 784 8889 | EMail:- ross.rosswalker.co.uk |
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Received on Fri Aug 19 2005 - 19:53:01 PDT
