GROMACS version: 2022
GROMACS modification: No
I want to simulate a system containing a protein, water, and some solutes (urea and TMAO). I have the following constraints (for LINCS) situation: the protein should have only h-bonds constrained, the urea should be totally constrained, while the TMAO should be totally unconstrained (even C-H bonds). Is there a way I can do this without manually putting constraints in the [constraints] section of the topology for all the species?