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@hga007 @saeed-moghimi-noaa @pvelissariou1 I am creating new issue for ROMS integration. So, we could keep communicating about integration issues that we might have.
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I'm in the situation where a single energy/force evaluation is only slightly too memory-expensive to fit on a single node. Based on the examples in the benchmark folder, I gather that the MEMORY_CUT a…
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Continuation of #149 @punkymuzzle
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Hi,
I am just getting started with Wec-sim and I have encountered some errors. The tutorials run just fine, but I am trying to import my own Nemoh-output, which does not seem to work.
In my .slx fi…
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Hi,
I think I managed to figure out how to run covalent docking using both Meeko and AD-GPU. I am wondering, is it expected to see a large positive number as the estimated free energy, or am I making…
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Hello!
Looking in the .csv for CDK8, it looks like there are repeated values
https://github.com/MCompChem/fep-benchmark/blob/master/cdk8/results_20ns.csv
i.e. -11.22 and -11.46
Looking at t…
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Hi everyone,
I recently wanted to update my MESA version to the newest version. When playing around and testing my models to see if they converge properly, I stumbled over some issues with the ret…
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I'm simulating two tunable transmon coupled by a resonator, in the definition of the tunable transmon is more easy for me use the qubit frequency (f01) instead of the Josephson Energy. This is an exa…
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Hi everyone, I would like to suggest a new feature. In my undergraduate work, I calculated free energies from steered MD using Jarzynski’s equality via the second order cumulant expansion method from …
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貼吧活動：(請查閱 [SARS-CoV-2 Timeline by 2020.02.21](https://github.com/agorahub/_meta/blob/agoran/theagora/sari/Memorandum_2020-02-21_SARS-CoV-2-Timeline_Nathan.pdf?raw=true), by Nathan :cloud: )
- Colla…