added Exp6-AAD, AMBER-AA, TRAPPE-UA, Mie-UA, FF styles tests and XML … #108
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…FF examples in the test/files directory. Changed the FF form to U_opls...
daico007
approved these changes
Aug 3, 2024
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fixed typo Co-authored-by: Co Quach <[email protected]>
fixed typo Co-authored-by: Co Quach <[email protected]>
fixed typo Co-authored-by: Co Quach <[email protected]>
fixed typo Co-authored-by: Co Quach <[email protected]>
fixed typo Co-authored-by: Co Quach <[email protected]>
Co-authored-by: Co Quach <[email protected]>
updated "opls_force_k0_zero" type error output to match input "ERROR: Please enter the 'opls_force_k0_zero' as a bool."
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##Added Exp6-AAD, AMBER-AA, TRAPPE-UA, Mie-UA, FF styles tests and XML FF examples in the test/files directory. Changed the FF form to U_opls... This resolves the issue below for this repo, but a few tests examples, will be created here https://github.com/GOMC-WSU/GOMC_Examples/tree/main/MoSDeF-dihedral-fit for the Exp6, Mie, TRAPPE, and Amber FF examples.
#99
Changed the FF form to U_opls and periodic dihedrals, RB-torsion, This resolves this part of the following issue:
issue = #100
Line 100-103: I would like to suggest for the equations to use physical meaningful symbols as targets quantities (U or V). Examples: V_{dihedral}^{OPLS}(\theta) (instead of OPLS_{Energy}), V_{dihedral}^{RB}(\psi), V_{dihedral}^{Periodic}(\theta)