SimTK: OpenMM: [#953] Free energy calculation

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Date:
2009-10-22 01:19

Priority:
3

State:
Open

Submitted by:
Xiaohui Qu (maple)

Assigned to:
Nobody (None)

Summary:
Free energy calculation

Detailed description
Free energy plays an important role in molecular modeling simulation. Existing methods such as Adaptive Biasing Force can be good candicate.
Free energy plays an important role in molecular modeling simulation. Existing methods such as Adaptive Biasing Force can be good candicate.

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Date: 2010-05-08 02:41 Sender: John Chodera Hi Sean, See this thread in the Forum: https://simtk.org/forum/message.php?msg_id=3953
Date: 2010-05-06 23:00 Sender: sean ross-ross Could you please point me to the papers you have implemented the free energy from? Thanks
Date: 2010-01-29 03:45 Sender: John Chodera There is now a free energy plugin for OpenMM, which supports alchemical free energy calculations at the library level. (I don't believe the gromacs interface supports this yet.) The adaptive biasing force (ABF) method can conceivably already be implemented using the CustomNonbondedForce, CustomBondedForce, and/or CustomExternalForce classes, depending on the coordinate along which you wish to compute the potential of mean force.

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