Closed jchodera closed 8 years ago
This adds a hand-conversion of the CN-substituted Cys residue for OpenMM.
Use the following file:
AURKA_UMN/fah-prep/CRO/CNC.xml
There is a README.md in AURKA_UMN/fah-prep/CRO/ with more information.
README.md
AURKA_UMN/fah-prep/CRO/
Note that this should be usable with the amber99sbildn.xml forcefield parameters.
amber99sbildn.xml
This adds a hand-conversion of the CN-substituted Cys residue for OpenMM.
Use the following file:
There is a
README.mdinAURKA_UMN/fah-prep/CRO/with more information.Note that this should be usable with the
amber99sbildn.xmlforcefield parameters.