[gmx-developers] Feedback on plans for multidimensional lambda vectors

Sebastian Wingbermühle Sebastian.Wingbermuehle at ruhr-uni-bochum.de
Tue May 3 08:26:37 CEST 2022

Hi, gmx-devs!

There are plans to implement multidimensional lambda vectors into 
GROMACS (https://gitlab.com/gromacs/gromacs/-/issues/4014). However, 
"multidimensional" can come with three flavours (follow 1D path in 
n-dimensional space, deviate from 1D path in n-dimensional space or 
sample the full n-dimensional space), and the distinct flavours enable 
different new enhanced sampling/free energy methods or combinations 
thereof in GROMACS, as outlined in #4014. Which of the flavours/methods 
would you like to see in GROMACS first? Your feedback is very much 
appreciated! Looking forward to your comments on Wednesday. :)


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