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Song Y, Ermon S. [Generative modeling by estimating gradients of the data distribution](https://proceedings.neurips.cc/paper/2019/file/3001ef257407d5a371a96dcd947c7d93-Paper.pdf).
Yang Song. [Generat…
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Dear Lane,
I'm now trying to install seekr2 on an HPC system and I followed the recommended procedure to create an environment, then install seekr2_openmm_plugin using python3.8.
The installation st…
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**Submitting author:** @vipinagrawal25 (Vipin Agrawal)
**Repository:** https://github.com/vipinagrawal25/MeMC
**Branch with paper.md** (empty if default branch):
**Version:** v1.1
**Editor:** @fboehm…
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Dear @lvotapka and SEEKR2 team,
I resubmitted the tutorial calculation with -t 500000 flag so that MD runs for only 1ns (as a test).
Now It seems like SEEKR2 has been running the BD part for ~6 hrs …
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Dear Lane and SEEKR2 team,
After successful installation, I'm tried running the examples given on this github page, but I'm getting the subject error in the run.py step (details below).
This problem…
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The number of thermostats and integrators has increased in 4.2, and their documentation has improved substantially. They are currently documented in chapters "3. Setting up the system" and "5. Running…
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Currently we have frameworks for unit testing, integration testing and sample testing. They are all deterministic, either because the functionality being tested is deterministic, or RNG seeds (both in…
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This seems like a really excellent project and I am excited about the potential for gradient-based optimization with your approach. However, in running the MD cookbook notebook, every simulation or mi…
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## Description
I would like to simplify the active force class in HOOMD v3.0. The current implementation has too many parameters and we can accomplish the needed use-cases with fewer.
## Propo…
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Currently the thermostat noise for different seeds is correlated, the seed just shifts the sequence.
Currently the seed is used to offset the counter, but it should be used in the key to get independ…
fweik updated
4 years ago