Zhiyi Wu

@lohedges So for this DataFrame, I was thinking of having column names as fep, coul, vdw, bonded, (restraint, mass, temperature, if needed) https://manual.gromacs.org/documentation/current/user-guide/mdp-options.html#mdp-fep-lambdas. > for RBFE can we just continue...

@lohedges I have implemented the new class based on the BSS.Protocol.FreeEnergy() and I'm interested in testing it. I wonder if do you mind help me to find where is the...

@lohedges Yes, this is the plan. Thank you for the explanation.

@lohedges Thanks. I wonder if the Sandpit is ready to be working on now? I think this concept was mentioned the day before yesterday and I was told to hold...

@lohedges Thanks. Do you mind ping me when it is ready? Thank you.

@lohedges Thanks.

@fjclark I think it might be better to take the discussion here as it is really difficult to follow long discussions in the google docs. Yes I do agree that...

@awvwgk Do you mean a C API or a python API?

@pprcht Thank you for the explanation. My major problem at this stage is the tautomer, where the hydrogens are kind of shuffled during the course.

I have tried to use this crest to deprotonated the tert-butyl  alcohol (m_01.sdf) ``` 6386 -OEChem-12292005403D 15 14 0 0 0 0 0 0 0999 V2000 0.0001 0.0886 1.4263 O...