Kai Lin Woon

icon indicating a website link https://www.linkedin.com/in/kl-woon-8943854b/

icon location Always interested in exploring the limit of science and technology via automation, simulation and instrument interface

Results 2 issues of Kai Lin Woon

PSI4 and openff-toolkits compatibility

2 comment

I started with a fresh environment under miniconda i installed openff-toolkits and then installed PSI4 or vice versa The 2 modules seem not compatible, It keeps looping in resolving conflicts...

Optimisation always fails even for a simple methane molecule

17 comment

Optimisation always fails even for a simple methane molecule which has been pre-optimized. No idea whats wronng Warning: Unable to load toolkit 'OpenEye Toolkit'. The Open Force Field Toolkit does...

bug
help wanted