Re: restraints and type

From: Bill Ross <ross_at_cgl.ucsf.edu>
Date: Fri 21 Sep 2001 08:41:15 -0700 (PDT)

You have to end your &wt section properly, with

 &rst
   iat=0,
 &end

        # heating to 400 K stepwise with constant pressure
         &cntrl
          ...
         &end
         &wt
         ...
         &end
         ...
         &wt
         type='END'
         &end

 &rst
   iat=0,
 &end

        # Group definition
        50.0
        RES 1 7
        RES 27 33
        END
        END
        eof1
        /usr/local/amber_pgf/exe/sander -O -i insert7_400step.in -o
        insert7_400step.out -p insert7.parm -c insert7_2eq17.xyz -ref
        insert7_2eq17.xyz -r insert7_400step.xyz -x insert7_400step.crd
        
        Christine Bathelt
        
        
Received on Fri Sep 21 2001 - 08:41:15 PDT