Jaydev Singh Rao

Any suggestions on test simulation for H-REMD? Edit❗ Is there a way to add softness to the Lennard-Jones and electrostatic potentials in Molly? If so, I can try the something...

I noticed some bugs here and there so I am making it a draft pr for now.

I am writing some simulation test right now using the softcore potentials. To add some unit test akin to `TemperatureREMD`, I am checking the mean of the temperatures to fall...

I was not able to think of any other tests for H-REMD that are not too complicated to implement, so for now only testing for exchange efficiency and temperatures. I...

@jgreener64 Now, I was wondering what can I do next. I can try adding more unit test and add some improvements to the docs. And also I can add some...

Wrapping the interactions into an `Interaction` type inside the constructor seems the best. Also, the user-defined interaction type can even allow for more fields than `pairwise_inters`, `specific_inter_lists` and `general_inters`, where...

I experimented a bit with http://qutemol.sourceforge.net/, using this we have an illustration of 1cqh @jgreener64 What do you think about using such figures for constructing the logo (in place of...

Yes, this looks good, I will try and see if I can make a basic concept logo using these types of trimers.

Hi @mi-ayala, can you open an issue regarding implementing such a potential. I am sure we can discuss on this and see what works there (instead in a PR thread)....

I am also getting a similar a behavior with battery and powerline-multiline together, I did a fresh install no customizations from my side.