Inquiry Regarding the Status of MD Feature in MLFF

[Patrick221215]

Hi,

I am currently working with the MLFF repository and noticed the following message regarding the Molecular Dynamics (MD) feature:

"WARNING: MD is currently under rewrite, so do not expect to work."

Could you kindly let me know if the rewrite has been completed?
Thank you for your time and support. I look forward to your response.

Best regards,
Patrick

[thorben-frank]

Hi Patrick,

Please excuse my belated response. I have not finished the re-write but for most cases you can safely use the MD interface. What exactly are you planning on doing?

Generally, if you want maximal control over things, it's best to use the ASECalculator of mlff directly and write your own code around it.

Let me know if I can help any further.

Best,
Thorben