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Thank you so much for your rich and meaningful work!
In actually learning about this dataset, I came across some questions I would like to ask you, as follows:
Is it possible to give the initial str…
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Hi Ruiqi,
I tried to do molecular dynamics simulations using your simulation.py example. I have several questions and I will appreciate it if you can show me the example input.
1. How to restart …
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Please provide information about the requested term:
**What type of term would you like to create?**
- [ X] algorithm
- [ ] algorithm characteristic
- [ ] algorithm parameter
- [ ] algorithm ou…
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I cannot update the parameters of my `CustomExternalForce` object while it is running I am getting `openmm.OpenMMException: Called setParameter() with invalid parameter name: t`. I may not be underst…
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Dear all,
I've encountered an issue while equilibrating liquid water simulations using the qTIP4P/F model in an NPT ensemble. I'm using the isotropic and sc-isotropic barostats in i-PI, with τ valu…
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It is well-known that preparing the files for molecular dynamic (MD) simulation of protein-ligand complex is a tedious process, which includes preparing ligand topology, solvation, adding ions, energ…
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Dear Sir,
I hope this message finds you well. I am planning to study the excited state dynamics of a system in three different pH environments. For this, I was thinking of preparing the initial sam…
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### Summary
Is it possible to train only the total virial instead of components of the virial tensor?
### Detailed Description
When I use vasp to perform molecular dynamics simulation, I use OUTCAR…
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It would be useful to have some repeatable performance benchmarks showing the expected runtime and scalability of the MACE architecture. The idea would be to use the PyTorch implementation available …
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# Abstract
VQE is the quantum algorithm that is commonly used in the electronic structure simulations on the quantum computer.
Usually during the whole algorithm the circuit that constructs the wa…