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Hi,Mike! I have a question want to require you. If I want to repeat your outcome,whether should I modify the Examples' .in and .data file.Can I just put the .in and .data files into lammps and run th…
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Provide a complete walk-through for building a configuration file for an application, discussing advantages and disadvantages of certain data structures, would also be a good choice for a tutorial. I …
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I am running a molecular dynamics simulation of a single polymer chain in water. I want to calculate the solvent accessible surface area of the polymer over the course of the simulation.
Per the e…
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I'm working at Vashishta's group and I showed them some benchmarks of `user-reaxc` on KOKKOS CUDA. On a 6 million atom system, `fix qeq` is ~75% of computation time (performed every step). One of the …
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Spinoff discussion from https://github.com/openmm/openmm/issues/3924
This issue is to discuss whether we can port the AIREBO force field from LAMMPS (https://arxiv.org/pdf/1810.07026.pdf) and the f…
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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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To assist reproducing bugs, please include the following:
* Operating System: CentOS 7
* Python version: 3.5.3
* Where Python was acquired: Anaconda
* h5py version: 2.7.0
* numpy: 1.13.1
…
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## *Repository Creation Request for Bioinformatics and Computational Biology*
1. #### Coordinating Institute: Amrita Vishwa Vidyapeetham
2. #### Approver’s Name: Dr. Shyam Diwakar
3. #### …
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Hi,
When I perform the .yaml, always prompt the NaN error in the follow:
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2020…
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**Summary**
I would like to suggest the creation of a new compute command which calculates the virial-velocity correlation function. It should be possible to implement it by modifying the compute v…