Automatic fragmentation (AFNMR) program for calculating chemical shifts
Tong Zhu, Xiao He, Jason Swails and David A. Case
-
Full instructions are in the doc/afnmr.pdf file
-
License information is in the LICENSE file
-
For the impatient: 'make install && make test'
-
Best papers to cite:
-
J. Swails, T. Zhu, X. He and David A. Case. AFNMR: Automated fragmentation quantum mechanical calculation of NMR chemical shifts for biomolecules. J. Biomol. NMR 63, 125-139 (2015).
-
D.A. Case. Using quantum chemistry to estimate chemical shifts in biomolecules. Biophys. Chem. 267, 106476 (2020).
-
-
Best papers to read/cite:
J. Swails, T. Zhu, X. He and David A. Case. AFNMR: Automated fragmentation quantum mechanical calculation of NMR chemical shifts for biomolecules. J. Biomol. NMR 63, 125-139 (2015).
D.A. Case. Using quantum chemistry to estimate chemical shifts in biomolecules. Biophys. Chem. 267, 106476 (2020).
- Version history: Version 1.0 is the initial split from the "shifts" code base Version 1.1 makes it easier to use snapshots for solvated molecular dynamics simulations as inputs. Version 1.2 is the first to be hosted on github, and changes the default basis to pcSseg-0. Version 1.3 updates the way in which reference shieldings are estimated, using DFT calculations on reference compounds. Version 1.3.1 fixes the ways in which waters and ligands are handled. Version 1.4 adds support for jaguar, plus other small tweaks Version 1.5 provides for fixes for non-sequential residue numbers, adds tweaks for quantum geometry optimization Version 1.6 fixes a bug in how the external charges were written for ORCA