Manu Llanos

icon indicating a website link https://www.linkedin.com/in/manuel-llanos/?locale=en_US

icon company The Scripps Research Institute icon location San Diego, CA. icon location :argentina: Postdoctoral Researcher @forlilab :pill: :microscope:

Results 2 issues of Manu Llanos

Optimizing in a discrete configspace

1 comment

#### Description I want to optimize a function that takes in 3 float parameters. However, not all combinations of the 3 parameters could exist. Is there a way to define...

discussion

Problem with Espaloma template generator

2 comment

Hi everyone, After updating to OpenMM (8.3.1) and openmmforcefields (0.15.0), I got this error when trying to use the Espaloma template generator: File "~/micromamba/envs/myenv/lib/python3.12/site-packages/openmmforcefields/generators/template_generators.py", line 1131, in convert_system_to_ffxml raise ForceException(f"Custom...