SimTK: OpenMM: [#1628] Constant pH simulations

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Date:
2012-03-13 21:50

Priority:
3

State:
Open

Submitted by:
Markus Dahlgren (markusan)

Assigned to:
Nobody (None)

Summary:
Constant pH simulations

Detailed description
Constant pH simulations, where the protonation/deprotonation of histidines can change over the course of a simulation. There are implementations of this in CHARMM and a similar implmentation in OpenMM would be very exciting.
Constant pH simulations, where the protonation/deprotonation of histidines can change over the course of a simulation. There are implementations of this in CHARMM and a similar implmentation in OpenMM would be very exciting.

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Date: 2012-08-10 14:38 Sender: Charles Brooks Markus, I am interested in trying to follow-up on this and more generally to implement CHARMM's lambda-dynamics approaches. How do we start?

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