Hi,
I noticed in src/moe_gromacs.py that temps 300, 310, 350, 373, 400 are marked as pre-installed, but in the mdp folder I don't see temperature-specific mdp files. I manually copied them for 300 but am unsure if any parameters are intended to be changed besides the temperature parameter, for the higher temperature runs.
Thanks!
Hi,
I noticed in
src/moe_gromacs.pythat temps300, 310, 350, 373, 400are marked as pre-installed, but in the mdp folder I don't see temperature-specific mdp files. I manually copied them for300but am unsure if any parameters are intended to be changed besides the temperature parameter, for the higher temperature runs.Thanks!