enable selection of Nter and Cter states at topology generation #1273
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Checklist
CHANGELOG.md
is updated to incorporate new changesSummary of the Pull Request
This PR adds two new parameters in the
topoaa
module enabling the tune the states of Nter and Cter residues.These parameters are molecule parameters (
topoaa.molX
), and can be specified for all molecules.charged_nter
: This option defines how N-terminus residue should be. If false (default), N-ter will be an uncharged NH as it would be in a peptide bond. If true, N-ter will be a charged NH3+. (default false)charged_cter
: This option defines how N-terminus residue should be. If false (default), C-ter will be an uncharged CO, as it would be in a peptide bond. If true, C-ter will be a charged COO-. (default false)Related Issue
Closes #1269
Additional Info
Todo:
self_contained = true