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)
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