[AMBER] ATP charge convergence

From: Eric Pettersen <pett.cgl.ucsf.edu>
Date: Thu, 18 Mar 2010 17:07:10 -0700

        I cannot get sqm to produce SCF convergence for an ATP derived from
PDB 1xfa, even with the convergence criteria cranked way down. Is it
because of the high charge (-4)? Is there anything that can be done
to get it to converge? I've attached the sqm.in file (with the
lowered criteria), sqm.out file, and the mol2 file that was fed to
Antechamber originally. The sqm command line I used was the same as
antechamber uses: sqm -O -i sqm.in -o sqm.out.


                         Eric Pettersen
                         UCSF Computer Graphics Lab

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Received on Thu Mar 18 2010 - 17:30:02 PDT
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