AMBER: tutorial of Biotin/Streptavidin

From: Helios Chen <>
Date: Sat, 24 Apr 2004 21:37:43 +0800

Dear all, I do sander accroding to the tutorial of Biotin/Streptavidin to mininmize the complex using, I got the following message:

          Amber 7 SANDER Scripps/UCSF 2002

| Sat Apr 24 21:30:14 2004

  [-O]verwriting output

File Assignments:
| MDOUT: min.out
|INPCRD: stbtcap.crd
|RESTRT: min.rst
| REFC: refc
| MDVEL: mdvel
| MDEN: mden
| MDCRD: mdcrd
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip

 Here is the input file:

  imin=1, maxcyc=100, ntpr=20, scee=1.2, nsnb=999999, ntmin=2,


 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

I do not understand the meaning of these error message, hope you can tell me
what I should do. Thanks.

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Received on Sat Apr 24 2004 - 14:53:00 PDT
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