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61 Open 23 Closed
61 Open 23 Closed
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Issues list

Order of monomer bond lists in random builder
#153 opened Oct 12, 2022 by cwalker7
Update mbar code to work with pymbar 4.0
#151 opened Aug 18, 2022 by cwalker7
Mie potentials with binary interaction parameter mixing rules
#150 opened Jun 3, 2022 by cwalker7
Fix configurational state heat capacities for low population fractions
#147 opened Apr 13, 2022 by cwalker7
Make the native contact symmetry checks more general enhancement New feature or request
#143 opened Dec 20, 2021 by cwalker7
Add example of heat capacity decomposition knots paper
#142 opened Dec 20, 2021 by cwalker7
Add uncertainties in partial heat capacity function knots paper
#141 opened Dec 20, 2021 by cwalker7
Make heat capacity code more modular enhancement New feature or request
#140 opened Dec 20, 2021 by cwalker7
Using multiple reference simulations for reweighting
#139 opened Dec 20, 2021 by cwalker7
Revisit optimization / reweighting framework
#138 opened Dec 20, 2021 by cwalker7
Implement energy scan for local angle/torsion stiffness
#136 opened Oct 7, 2021 by cwalker7
Implement more general angle and torsion types for heteropolymers enhancement New feature or request
#134 opened Sep 14, 2021 by cwalker7
Allow multiple angle styles in one system enhancement New feature or request
#131 opened Aug 23, 2021 by cwalker7
2
Allow cgmodel monomers with no sidechains
#129 opened Aug 2, 2021 by cwalker7
modifying existing cgmodels
#117 opened Mar 17, 2021 by cwalker7
revisit the xml writer For release This needs to be addressed before first code release
#116 opened Mar 1, 2021 by cwalker7
1
add linting to CI For release This needs to be addressed before first code release
#115 opened Feb 26, 2021 by cwalker7
Support for non-standard mixing rules
#107 opened Dec 17, 2020 by cwalker7
list of quantities vs. quantity with list as value Discussion A topic to be discussed
#103 opened Dec 2, 2020 by cwalker7
Add function for restarting a replica exchange simulation enhancement New feature or request
#97 opened Nov 16, 2020 by cwalker7
Add option to suppress openmmtools and pymbar warnings For release This needs to be addressed before first code release
#93 opened Nov 12, 2020 by cwalker7
Allow for certain angle types to use 1-3 nonbonded interactions instead of harmonic angles enhancement New feature or request
#87 opened Oct 22, 2020 by cwalker7
Deal with energy spikes while maintaining large time step
#86 opened Oct 15, 2020 by cwalker7
9
Remove extra loop in calculating average energies. Future Longer-term update after first foldamers papers
#85 opened Oct 7, 2020 by mrshirts
@mrshirts
Negative weights for conformational state expectation in free energy calculation
#83 opened Sep 23, 2020 by cwalker7
5
ProTip! What’s not been updated in a month: updated:<2024-05-01.