AMBER: fixing protein for minimisation of solvent

From: Simon Whitehead <>
Date: Sat, 3 Sep 2005 11:56:55 +0100

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
    imin=1, maxcyc=500,
    restraintmask= :1-174,

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
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