[gmx-users] distance restrained energy minimisation

[jayant james]

Hi!
I am attempting DISRES energy minimization. I'd like to turn ur attention to
the 2nd & 5th line below. these contain a common atom 2711 and the distance
in the PDB file to its counterpart (2444 or 2575) is 55 angstroms well
within the specified range. But still I get a system explode warning!!! The
distances given is between SG of CYS to another SG of a Cys. I suppose GMX
is pushing/pulling  and the SG comes off!!!!

;       ai      aj      type    index   type'   low     up1     up2     fac
       2575    2620     1       1       1       60      60.1    85      1.0
       2575    2711     1       2       1       40      40       70      1.0
;      2575    2824     1       3       1       40      40.1    60      1.0
       2444    2620     1       4       1       62      62.05  100.00   1.0
       2444    2711     1       5       1       40       40.1    80      1.0
;      2444    2824     1       6       1       47      47.1    57      1.0
~

Any tips to overcome this problem is welcome.
Thanks
Jayant James

-- 
Jayasundar Jayant James

www.chick.com/reading/tracts/0096/0096_01.asp)
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20080514/3593225e/attachment.html>