Matter Modeling
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kskinnerx16
  • Member for 3 years, 4 months
  • Last seen more than 1 year ago
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About

Working towards my PhD in computational chemistry at UMich (expected graduation is 2021). I have experience with QM, MM, MD, QM/MM and QM/MD modeling.

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question
12
How to classify structures and identify duplicates from a set of .xyz files?
Aug 25, 2020
answer
12
Is there any software that is optimized specifically for QM/MM?
May 25, 2020
answer
11
What are some free programs to do docking?
Jul 28, 2020
question
10
How to swap orbitals in ORCA?
May 15, 2020
question
10
Constraining a set of atoms in the MM region using pDynamo (CHARMM/ORCA interface)
May 17, 2020
answer
9
How to swap orbitals in ORCA?
May 15, 2020
question
9
Freely available constrained DFT implementations
Aug 3, 2020
answer
8
Which SCF energy to use to plot PES after calculations with SMD?
Jun 14, 2020
answer
8
Can I use two different codes?
Sep 2, 2020
answer
8
How to calculate homolytic bond dissociation energies?
Jun 19, 2020
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Better late than too late: Could a single word substitution in our name, be at least considered?
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