Re: AMBER: Is Amber able to constrain(not restrain) certain angles at certain values?

From: Guanglei Cui <>
Date: Wed, 25 May 2005 09:55:23 -0400

Hi, Petr

Is your method based on the Langrangian multiplier? Thanks.



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 Wed May 25 2005 - 15:53:00 PDT
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