VMD-L Mailing List

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Mon Jul 22 2013 - 11:24:55 CDT

Hello:
 Has anyone compared the quality of overall results in carrying out
FFTK "ScanTorsions" at RHF/6-31* or at default MP2/6-31*? Using
gamess-us, as I do, the results are extremely similar in terms of
resulting dihedral, while nearly x 30 faster. I did not carry out any
other comparison.
thanks
francesco pietra