Dear Amber users,
As part of my minimisation protocol I am trying to first minmise the solvent whilst keeping the protein fixed. My input file is as follows;
isol dIII min - solv min
&cntrl
imin=1, maxcyc=500,
cut=14.0,
ntb=1,
ntpr=10,
ntr=1,
restraint_wt=1.0,
restraintmask= :1-174,
&end
Is this the correct method for doing this and what value for the restraint_wt would be appropriate to ensure that the protein will remain fixed? Your help on this would be much appreciated.
Many thanks in advance
simon whitehead
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Received on Sat Sep 03 2005 - 12:53:00 PDT
