Dear Amber Users;
What is difference between these two inputs
&cntrl
imin = 1,maxcyc = 2000,ncyc = 1000,
ntb = 1,ntr = 1,
cut = 10.0
/
Hold solute fixed
500.0
RES 1 100
END
END
^^^^^^^^^^^^^^^^^^^^^^^^^********************^^^^^^^^^^^^^^^^^^^^******************
and this
&cntrl
imin=1,maxcyc=1000,ncyc=500,
cut=10.0,ntb=1,
ntr=1, restraintmask=':1-100',
restraint_wt=500.0
/
these two are same or different?
restraint mask I saw in case of ligand -macromolecule complex as there in tutorial of MM_PBSA.
please suggest
thanks and regards;
JIomm
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Received on Wed Nov 25 2009 - 23:00:02 PST
