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Sooner or later there needs to be something bundled with gmxpy to allow direct specification of MDP key-value pairs. The Beckstein gromacs-wrappers are okay, but not great. I can wrap the command line…
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Dear all:
According to https://developer.nvidia.com/blog/accelerated-molecular-simulation-using-deep-potential-workflow-with-ngc/ this page. Here is something wrong.
1. AIMD simulation. from t…
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How do we visually summarize a MSM?
- Naive: draw a network where the nodes are exemplars of each state and edges are transition rates, e.g.
![image](https://cloud.githubusercontent.com/assets/57590…
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@rusty1s and other developers,
I'm excited to see that *PyTorch Geometric* can already be installed with `conda` (https://github.com/rusty1s/pytorch_geometric#anaconda) and seems to be compatible w…
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Hello
I would like to request an optimization scheme in the python module like the xTB program itself. I know this is possible with ASE, but ASE tends to slow down things. Currently im getting a timi…
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1 - Plotting free energy estimation seems to me a huge deltaG(target temp=302K), ~5000. Is it as a result from method or is it just a statistical estimation?
2 - I couldn't to reproduce the PMF g…
wever updated
7 years ago
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### Name
Josh Vita
### Email
vita1@llnl.gov
### Dataset name
Pb_Te_2023
### Authors
Zhanpeng Gong, Jefferson Zhe Liu, Xiangdong Ding, Jun Sun, Junkai Deng
### Links
* Paper: https://journals.…
jvita updated
2 months ago
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reported by: @CloudyLex
```
Title:
The Formation of Molecular Hydrogen on Silicate Dust Analogs: The Rotational
Distribution
Authors:
Gavilan, L.; Lemaire, J. L.; Vidali, G.; Sabri, T.; Jæger, C…
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Hello,
I am a new one who just installed RASPA2 for the simulation of hydrogen adsorption by MOFs. but when I want to run the simulation through the command lines we see the following eureur message:…
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This step follows on from Issue #2 where you will have prepared your ligands from SMILES strings using Gypsum-DL. For this virtual screen I have used the [SARS-CoV2 helicase - holo complex, nsp13](htt…