[gmx-users] Alchemical Transformation PosRes State B

Johannes Hermann J.Hermann at lrz.tu-muenchen.de
Thu Sep 26 18:07:47 CEST 2019

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


*Technische Universität München*
*Johannes Hermann, M.Sc.*
Lehrstuhl für Bioverfahrenstechnik
Boltzmannstr. 15
D-85748 Garching
Tel: +49 8928915730
Fax: +49 8928915714

Email: j.hermann at lrz.tum.de

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