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Molecular Dynamics
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Hi all, Just one question about constant pH MD: I want to perform MD under various pH values, so if CPHMD is applied, will the backbone H-bond be affected? Or to say, will the partial charge of backbone atom be altered when simulated under differe
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Bug Reports & Fixes
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Hello I am trying to run Hamiltonian replica exchange on dialanine in vacuo with langevin dyn. In this system, as far as I can see, when a test exchange of coords is attempted, the hamiltonians are also exchanged. This is a problem since the p
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Bug Reports & Fixes
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Good morning: There is a parameter, ocut, that works, but is missing from the coor hbond documentation. For example, the input snippet coor hbond - select segid PROT end
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Parameter Set Discussion
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Hi everyone, sorry if this post is repetitive but I would like to know if you have any possible date to the release of the (N,O)-glycosilation parameters, or does anyone have this kind of parameters and want to share? Any help will be appreciated.
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