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# CHARMM Ferriheme Force Field (v1)

##Purpose:
Parameter set for simulation of 5-coordinate iron(III)protoporphyrin IX species in aqueous solution

## Implementation
Ferriheme species are built by generating the required axial ligand (WLIG, HYOX or MUOX) and HAEM residues and joining them together
using a patch. See ferriheme.inp for examples on generating ferriheme species.

## Reference:
D Kuter, V Streltzov, N Davydova, GA Venter, KJ Naidoo and TJ Egan, Inorg. Chem., 2014, 53, 10811-10824.

## Notes:
At present, this force field cannot be used in current form with other CHARMM force fields owing to duplicate atom typing.
This will be addressed in v2 of the Force Field which is in development.
Minor updates to selected parameters have been made and will be released in v2 as well.
The updated ferriheme parameter set is available on request.

## Contact:
http://www.scientificomputing.com/?page_id=3250

louise.bezuidenhout@uct.ac.za

## Future updates
Found at https://bitbucket.org/scientificomputing/ferriheme

## Files:
ferriheme.inp
top_ferriheme_v1.rtf
par_ferriheme_v1.prm
cor_psf_files/hhem.cor
cor_psf_files/hhem.psf
cor_psf_files/mhem.cor
cor_psf_files/mhem.psf
cor_psf_files/whem.cor
cor_psf_files/whem.psf
cor_psf_files/whma.cor
cor_psf_files/whma.psf
cor_psf_files/whmd.cor
cor_psf_files/whmd.psf