Guanglei Cui wrote:
> Hi, Petr
>
> Is your method based on the Langrangian multiplier? Thanks.
>
It is implementation based on work of Darve E. and Pohorille A.
published in JOURNAL OF CHEMICAL PHYSICS 2001, 115 (20), 9169-9183.
Only first part that is related to Langrangian multipliers and dynamical
corrections is used. Full implementation of Adaptive Biasing Force
method is planning in next work.
Petr
>
> Petr Kulhanek wrote:
>
>> The second solution could be based on our implementation of methods
>> for potential of mean force calculations into sander and pmemd. These
>> methods are based on constrained dynamics. Supported constraints are
>> as follows: distance, angle, and dihedral angle. In general, any
>> number of constraints can be used, however the code is not optimized
>> for great number of constraints. Currently, the implementation is in
>> beta testing and there is no written documentation for it. If you are
>> still interested to use this second approach please let me know.
>>
>> Petr
>
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Received on Thu May 26 2005 - 11:53:00 PDT
