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1 - Plotting free energy estimation seems to me a huge deltaG(target temp=302K), ~5000. Is it as a result from method or is it just a statistical estimation?
2 - I couldn't to reproduce the PMF g…
wever updated
7 years ago
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Implement the accumulation for force and energy using fixed precision - this way the current flavors of atomicAdd_x_y functions from vectype_ops.clh could drop the costly while loop in favor of existi…
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This is a meta-issue recording action items from a review of biomedical articles that cite SciPy and the results of a survey sent to authors of over 50 of these papers. In some cases, we can offer to …
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## Background information
Hello! I am running CP2K (a molecular dynamics simulation software) on a shell connected remotely to a supercomputer. I tried submitting a job today, and it did not quite …
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This step follows on from Issue #2 where you will have prepared your ligands from SMILES strings using Gypsum-DL. For this virtual screen I have used the [SARS-CoV2 helicase - holo complex, nsp13](htt…
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I have a Docker container which contains Packmol and when I attempt to use it, Packmol boots me out with a SIGILL error.
To reproduce:
I have uploaded the image to https://hub.docker.com/r/alexhr…
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**Is your feature request related to a problem? Please describe.**
A quick diagram of the topic is presented in the second post below.
Dear developers, I work in the field of molecular dynamics wh…
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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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Hello, I would like to ask if this file can be used for peptide self-assembly.What do I have to do if I want to use the GPU version.
Thank you for your answer
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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 …