[gmx-users] Lagrange multipliers

[Ing. Vojtěch Spiwok]

Dear Gromacs users/developers



I wonder to know if it is possible to extract Lagrange

multipliers lambda of constrained MD for each atom

over several snapshots on trajectory. I would want to

save this to separate file in some human-readable

form. Is it possible to extract this information after

completion of MD run from some output files (trajectory,

energy ...) ? Is it possible without modifying source

code and if not, could anybody suggest how the

source code should be modified.

 

Thanks

 

Vojtech Spiwok

ICT Prague

Czech Republic

biomikro.vscht.cz/groups/lab211/


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