-
**Description**
Please describe what you are trying to do, what you have done so far, and what you could use help with.
I am attempting to use bespokefit to parametrize the torsions for a molecu…
-
## *Repository Creation Request*
Use this to get your experiment repository created or updated on GitHub under Virtual Labs organization.
1. #### Coordinating Institute: IIITH
2. #### Approver’…
-
Two reasons for a separate button:
1. Decouple xtb optimization from SmilesWidget. Can be useful for preoptimizing uploaded molecules as well!
2. xtb optimization can be slow so users need to be a…
-
**Is your feature request related to a problem? Please describe.**
When exploring a geometry optimization trajectory or a torsion scan, each molecule needs to be loaded separately which can become cu…
-
**Describe the bug**
While running a MD using `--omd`, the calculation fails with:
```
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine …
-
Hi,
I have read your paper and think it is a wonderful work. In your paper, it referred a Gaussian process can be used in the latent space for optimizing the molecule for a specific property? Is th…
-
My water example is extra slow in the atomtyping step (cell 8). Some optimization is necessary to scale up to a reasonably sized system (10000 water molecules).
https://gist.github.com/uppittu11/c…
-
We need several additional datasets for benchmarking/testing. @jchodera has volunteered to prep these this weekend, so this issue is to get everything all in the same place in order of the priority I …
-
Starting from the `SolverOrbitalHorovod` class, study the possibility to distribute the calculation over multiple GPUs. Both the sampling and the optimization are distributed. I'm not sure if the clas…
-
I have used VASP before to calculate the adsorption energy of small molecules on solid surfaces, which are modelled using a slab model. In vasp I used pbe functional, paw pseudopotential, and the cut …