On Sat, Apr 24, 2004, Helios Chen wrote:
> Dear all, I do sander accroding to the tutorial of Biotin/Streptavidin to
> mininmize the complex using min.in, I got the following message:
....
> getting new box info from bottom of inpcrd
> | peek_ewald_inpcrd: Box info not found in inpcrd
> compute_nfft: failed to get good fft array size
> x = 4.4184937307205338E+25
>
This tutorial was made for a quite old version of Amber; (who wants to
volunteer to update it?) Since this is a non-periodic simulation, you
need to set "ntb=0" in your input. That used to be the default, but is
not the default any longer. There may be some other things that you need
to tweak as well.
....good luck...dac
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Sat Apr 24 2004 - 21:53:00 PDT
