Hi, I was wondering if anyone can help.
I want to run MD simulation on a protein-ligand complex, and restrain residues and water molecules 10A away from the ligand, does anyone know how to define this?
I know the residues and can do something like this, but I'm not sure how to include the water molecules in this region that leap added for me.
Minimise 2H7I.25778
&cntrl
imin=1,
maxcyc=1000, ncyc=500,
ntb=1, cut=10.0,
ntc=2, ntf=2,
ntpr=100,
ntr=1, restraint-wt=2.0
restraintmask=':1-17,22-61,67-100,104-144,150-153,159,170-195,220-268'
/
Thanks
O. Loyin
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Received on Wed Aug 18 2010 - 01:30:04 PDT
