-
Hi @TomWagg @katiebreivik while doing the JOSS review, but sort of beyond its scope, I came up with some very naive/basic questions about the assumptions and range of validity for what you've chosen t…
-
### My Question is...
The PB calculation failed with : CalcError: /home/jerome/anaconda3/envs/gmxmmpbsa/bin/sander failed with prmtop COM.prmtop!
-
- Name: OpenDSS
- Short Description: The OpenDSS is an electric power Distribution System Simulator (DSS) for supporting distributed resource integration and grid modernization efforts.
- Descri…
-
Dear Abel Carreras:
Hello, I have a question related to vibrational free energy calculated by DynaPhopy.
I want to calculate the vibrational free energy of amorphous by considering anharmonicity…
-
# Extension – [Music](https://github.com/raycast/extensions/tree/8acf2c2eec3ca5f4b7e1f1ae3fc067dc694d8ae3/extensions/music/)
Author: @Rawnly
## Description
## Error:
```
```
## Ste…
-
Dear Robert Paton Group,
I'm writing you because I encountered a message of failed "! Dispersion Correction Failed" (see below) when I used GoodVibes on my optimized Gaussian output using the flag …
-
I think I am running out of memory even with 392GB for running standard pipeline for molecules size of ribociclib (62 atoms). The input for python poltype.py is:
```
structure=ribociclib.sdf
scrat…
-
Greetings,
I'm running a single trajectory protein-ligand system GBSA free energy calculation with IE using a temperature for the IE of 310.15 K.
When I run the software, the next prompt appear…
-
I am trying to figure out how to do Phonopy calculations using pyiron+vasp. I tried this code but it raises 'JobPath' object has no attribute 'create_job' error. I will appreciate it if anyone can exp…
-
Connect the list of available acceleration models available [here](https://tudat-space.readthedocs.io/en/latest/_src_user_guide/propagation_setup/acceleration_models/available.html) to the API and mak…