[gmx-users] How to edit the specbond.dat file?

[David]

On Mon, 2004-03-29 at 23:42, xiaobing tian wrote:
> Hi David,
> 
> I appreciated your replies.
> The following is the specbond.dat file. I don't know where I should
> edit the tolerance.
Good point, it isn't there! Oops, in that case you have to somehow take
care that these Cys residues are at the correct distance (0.2 nm +/- 10
%) in the coordinate file.

Alternatively you can edit the source code in src/kernel/specbond.c,
routine is_bond


> 
> 5
> CYS     SG      1       CYS     SG       1       0.2    CYS2    CYS2
> CYS     SG      1       HEME    FE      2       0.25  CYS2    HEME
> CYS     SG      1       HEME    CAB     1       0.2   CYS2    HEME
> CYS     SG      1       HEME    CAC     1       0.2   CYS2    HEME
> HIS     NE2     1       HEME    FE        1       0.2    HIS1    HEME
> 
> Thanks,
>  
> Xiaobing
> 
> Xiaobing Tian Ph.D.
> Department of Microbiology and Immunology
> Thomas Jefferson University
> 1025 Walnut St., Suite 420
> Philadelphia, PA19107
> Phone: 215-955-1364 (Lab)
> 
> 
> ______________________________________________________________________
> Do you Yahoo!?
> Yahoo! Finance Tax Center - File online. File on time.
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++