[gmx-users] Alchemical Transformation PosRes State B

[Johannes Hermann]

Dear all,

I am doing alchemical transformation free energy calculation. Grompp 
offers the option to provide a position restrain file for state B via 
-rb flag. Can I use this for free energy calculations if I want to 
restrain the coordinates in state B to different positions? If yes, does 
gromacs interpolate the positions provided with the -r flag to the 
position provided with the -rb flag for the transition from lambda = 0 
to lambda = 1?

Thank you very much in advance.

All the best

Johannes

-- 
______________________________________
*Technische Universität München*
*Johannes Hermann, M.Sc.*
Lehrstuhl für Bioverfahrenstechnik
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D-85748 Garching
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Email: j.hermann at lrz.tum.de
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