ABF - changing the reaction coordinate

From: Per Jr. Greisen (greisen_at_binf.ku.dk)
Date: Fri Jul 06 2007 - 10:18:00 CDT

Hi all,

I would like to use the ABF in order to estimate energy along a proton
transfer reaction. So I have the defined the reaction coordinate as z =
r(D-H)-r(A-H). I have changed the vectors in tcl-script distance.tcl but I
am very much in doubt how to change the last part where one has to aplly
the forces(proc ABFapply):

        addforce $abf1 [vecinvert $F2]
        addforce $abf2 $F2

        return $force

should the force be along the r(D-H) equivalent to $abf1? Or help or
advise appreciated. Thanks in advance

Best Regards
Per

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