VMD-L Mailing List
From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Wed May 23 2018 - 13:28:01 CDT
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I am on the Scan Torsions step of the FFTK plugin, and my molecule has a carbon cage (amantadine). Some of the dihedral scans struggle
to finish. I set the scan to do +/- 180 for all of the dihedrals. I'm wondering what the best procedure for a cage type molecule would be
for a torsion scan. Most of them finish with the default MP2/6-31(d), but about 5 of them either end with the internal coordinates error, constraints
errors, or just stops without errors. However, if I change to HF/6-31(d), they finish with normal termination. I don't fully understand the difference between HF
and MP2 other than MP2 is a hartree-fock approximation but with an electron correlation energy correction. How much would it change my results on this
step if I used HF instead of MP2, or is there a better way to get the scan torsion to work for a cage molecule? Thanks!!
Kelly L. McGuire
PhD Scholar
Department of Physiology and Developmental Biology
Brigham Young University
LSB 3050
Provo, UT 84602
- Next message: Vermaas, Joshua: "RE: Scan Torsions"
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- Reply: Vermaas, Joshua: "RE: Scan Torsions"
- Reply: Peter Freddolino: "Re: Scan Torsions"
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