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Opened issue to list here other Python libraries to be checked.
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If `#if defined` follows immediately after `END INTERFACE`, `make pretty` removes part of the interface.
```diff
diff --git a/pt-2.F b/pt-2.F
index a3a6a473a..fbd2d812b 100644
--- a/pt-2.F
+++ …
RMeli updated
11 months ago
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Zhang et al. 2021 (https://doi.org/10.1038/s41427-021-00320-0):
This paper has reviewed several simulations to study the interaction of nanoparticles (NPs) and membrane. This paper said there are se…
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Provide trainings with details about the algorithms of the main analysis to help user really understand what is happening .
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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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**Aim:**
This issue addresses how to apply LigGrep to filter through docked ligand poses to check that they retain key interactions with the protein that are observed in crystallographic fragment-p…
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For the paper #147 it would be very beneficial to demonstrate that GromacsWrapper has been used elsewhere, especially in software or work that can be cited.
Please add to this issue any citation fo…
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Instead of implementing ES logic externally we prefer to use GROMACS to do this. This should reduce bugginess, instability and complexity.
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Dear Molly developers,
I have been working on ion implantation simulation for a while and want to develop some new algorithms to deal with the microscopic collisions. Then I came across `Molly.jl`,…