Hi............
After ligand replacement......i have got 8 structures and i was doing energy
minimisation of all of that.
with this minimization script
Initial minimization of protein
&cntrl
imin=1,
maxcyc=1000,
ncyc=100,
ntb=0,
igb=1,
cut=12,
/
in some this runs for all steps,and in some of that it doesn't run for all
of steps,so i have set maxcyc = ncyc for that case,
even then i have got energy value infinite,
what should i do to get energy value?
when i was visualizing the structures i have seen clashes.....how can i
remove these clashes to get energy value through energy minimization ?
Pancham
IIT DELHI
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Received on Thu Oct 20 2011 - 03:30:02 PDT
