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## Is your feature request related to a problem? ##
In molecular dynamics simulations, users frequently have to inspect energy-like terms such as potential or kinetic energy, temperature, or pressure…
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Hello for OpenMM developers!
I'm review the code in findInteractingBlocks.cu for neighbor list information fetching in these days.
I have two questions for interacting blocks searching.
1. Refe…
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The implementation of `angle_style cosine/periodic` in LAMMPS contains an undocumented factor of 2, which means that lammps_interface leads to angle bending constants which are too large for UFF and o…
acroy updated
3 years ago
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I saw the article "Protocols for Multi-Scale Molecular Dynamics Simulations in Amber and Gromacs: a Case Study of Intrinsically Disordered Amyloid Beta" from biorxiv. I want to use your method to repr…
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Hi `alchemlyb` developers,
Thank you all for the development of this package. I was using `alchemlyb` to analyze some output files from the simulation performed by GROMACS. When using the function `e…
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This code:
``` python
import variational
from variational.basissets.ramachandran import RamachandranBasis
alabasis = RamachandranBasis('A', radians=False)
import numpy as np
atraj = np.array([[-120, …
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This is an interesting article that describes a well-engineered, robust/reproducible, and very accessible (Jupyter notebooks) Poisson-Boltzmann solver. The authors have done an excellent job describin…
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### Email (Optional)
mm21d013@smail.iitm.ac.in
### Version
v0.7.1
### Which OS(es) are you using?
- [ ] MacOS
- [ ] Windows
- [X] Linux
### What happened?
/home/pradeep/.local/bin/lmp: symbol …
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This is an issue to track who is using Kokkos. If you have an app you are working on feel free to add it below, if you are willing to be listed. We will put this eventually on our upcoming website.
…
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The conda package can only be installed on Linux or x86 Mac. It can't be installed on either ARM Mac or Windows. That's because it lists ambertools as a required dependency, which only has packages …