Generate.inp

Tristan J. Fiedler M.Sc. tfiedler at NEWSSUN.MED.MIAMI.EDU
Thu Aug 27 15:07:53 EST 1998


Hello Xplorers!  

Why does the generate.inp file in XPLOR v.3.851 set the $hydrogen_flag to False for most
lower resolution xtal refinement AND then include vdw & elec terms during the hbuild step.

We are having difficulty with this new generate.inp, but when vdw & elec are EXCLUDED, it
runs without error.  (Our older generate also lacks the minimization found in v.3.851).

Thanks.

Tristan Fiedler

**********************************************************



 {===>} {set hydrogen flag: must be TRUE for NMR, atomic resolution X-ray }
        { crystallography or modelling.  Set the FALSE for most X-ray     }
        { crystallographic applications at resolution > 1. A              }
 evaluate ($hydrogen_flag=FALSE)
 
        
 if ($hydrogen_flag=TRUE) then
    flags exclude vdw elec end                {*Do QUICK hydrogen building w/o*}
                                              {*vdw and elec terms.           *}

    hbuild                                      {*This statement builds       *}
       selection=( hydrogen )                   {*missing hydrogens, which are*}
       phistep=45                               {*needed for the force field. *}
    end

-- 
Tristan J. Fiedler, M.Sc.
Graduate Program in Biochemistry & Molecular Biology
University of Miami Medical School
email: tfiedler at newssun.med.miami.edu



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