Dan-Burns

alchemical sterics exclude sigma

2

Is the sigma term of the lennard-jones potential affected when alchemically modifying sterics? If so, I'd like the option to only apply it to epsilon. Can somebody point me to...

implement bounded least_squares

3

Hello, I'm trying to use least_squares and got the following error. NotImplementedError Traceback (most recent call last) [](https://localhost:8080/#) in ----> 1 jac0=least_squares(chi2, 2 par_theta, 3 bounds=bounds, 4 ftol=10^-5,xtol=10^-7) 5 par=jac0.x...

idmapping sleep/ wait

10

Hello, I'd like to use the idmappingclient but I have to get lucky to not end up with the error `UniProt has not yet processed the results, consider using time.sleep()...

Hello, I've installed fda on my school's hpc and am getting the following error: Program: gmx mdrun, version 2020.4-dev-20220124-df2cd772a-unknown Standard library runtime error (possible bug): (exception type: St13runtime_error) Unknown option...