jayant james wrote:
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.
See manual section 2.2 entitled "MD Units" :-)
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!!!!
You're probably right.
; 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
~
Mark
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