GROMACS version: 2021.2
GROMACS modification: No
Hi, the equation for updating velocity in stochastic dynamics, eq. 3.116 in reference manual 5.1 is not correct. 1-alpha^2 should be alpha*(2-alpha), see the original reference from H. J. C. Berendsen 2012 JCTC, “Efficient Algorithms for Langevin and DPD Dynamics”. This will result in unreasonable velocity magnitude if alpha is small, for example 0.2. I don’t know whether this error is in the source code or not, maybe someone could help on check it. Thanks a lot!