Kuang Yu
Kuang Yu
It could be a very useful feature. Meanwhile, I would suggest we first take a look at this project: https://github.com/cagrikymk/JAX-ReaxFF. A potential solution is to repack the JAX-ReaxFF with a...
Sorry that I did not see this until a month later. I cannot speak for JAX-ReaxFF developers. However, according to our plan for DMFF, we can wrap any jitted functions...
MBAR itself is merely a way to evaluate ensemble averages and free energy of a "target state", through samples from other states (it is recommended to read the original MBAR...
What you are asking is the the process of "resample": that is, we use the new parameters to generate a new set of samples, which are then used for the...
“when you mention "resample," you are referring to conducting a MD simulation using the updated parameters.” - Yes "This simulation is necessary to generate the reduced potential energy required for...
Currently there is a single setting (PRECITION="float" or "double") in dmff/settings.py, which is a global setting supposed to control the precision of the code. Maybe try that out first to...