AMBER: tutorial of Biotin/Streptavidin

From: Helios Chen <p9890101.mail.ncku.edu.tw>
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 min.in, I got the following message:


        -------------------------------------------------------
          Amber 7 SANDER Scripps/UCSF 2002
          -------------------------------------------------------

| Sat Apr 24 21:30:14 2004

  [-O]verwriting output

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


 Here is the input file:

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

--------------------------------------------------------------------------------
   1. RESOURCE USE:
--------------------------------------------------------------------------------

| Flags: SGIFFT HAS_FTN_ERFC
 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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