Skip to content

Constraints Setup for Small Molecule Solvent o-Dichlorobenzene in Martini3 Force Field #45

Discussion options

You must be logged in to vote

Oh , I've finally found the reason. It was a problem with the GROMACS version. I was using GROMACS 2022, and I conducted coarse-grained molecular dynamics using my own Martini 3 molecular model, your previously published caffeine model, and various solvent mixtures. After about 40 ns, the system would crash. When I reinstalled GROMACS 2018, my model was able to run long-term dynamics stably and normally. It seems that the latest version of GROMACS is temporarily unable to properly utilize the Martini 3 force field.

Replies: 1 comment 5 replies

Comment options

You must be logged in to vote
5 replies
@zhangtrzhangtr
Comment options

@zhangtrzhangtr
Comment options

@zhangtrzhangtr
Comment options

@zhangtrzhangtr
Comment options

Answer selected by ricalessandri
@ricalessandri
Comment options

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Category
Q&A
Labels
None yet
2 participants