Hi........
i was doing energy minimization heme bounded cytochrome P-450,
with this minimization script
Initial minimization of protein
&cntrl
imin=1,
maxcyc=1000,
ncyc=100,
ntb=0,
igb=1,
cut=12,
/
after ligand replacement i have got many structure with diffrent
orientations......
when i have done energy minimization of them some structure is giving NaN
and some structure is giving energy value after running to all step.........
what should i do to get energy value for all the structure ? because finally
i have to compare them
plz help me...........
pancham
IIT DELHI
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Received on Wed Oct 12 2011 - 06:30:03 PDT
