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Hello,
I am interested in molecular dynamic simulations for systems other than proteins/membranes, etc.
Specifically, I want to run simulations for system like carbon nanostructures or boron-ni…
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[Hou, Tingjun, Junmei Wang, Youyong Li, and Wei Wang. “Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Sim…
cramg updated
3 years ago
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**Submitting author:** @samuelmurail (Samuel Murail)
**Repository:** https://github.com/samuelmurail/af2_analysis
**Branch with paper.md** (empty if default branch):
**Version:** v0.0.2
**Editor:** P…
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[H5MD](http://nongnu.org/h5md/h5md.html) is a specification for an output format used for storing results from molecular dynamics simulations. It describes the layout (groups/datasets and attributes) …
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To make this usable, it would be best to have a working reference implementation to read and write molecular JSON files according the spec as it evolves.
I will almost certainly maintain a implementa…
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## New Use Case
Aspect | Detail
------------ | -------------
Summary | C1997 (Platforms providing web-access to molecular level tools for guiding systems level modelling)
Usecase Group | Molec…
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I just want to find a link to SSAGES.jl to add it to timestamps for [_Enhanced Sampling in Molecular Dynamics Simulations with Julia_ ](https://www.youtube.com/watch?v=a6sciHRP6m) and I landed here. T…
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[Maruca, Annalisa, Francesca Alessandra Ambrosio, Antonio Lupia, Isabella Romeo, Roberta Rocca, Federica Moraca, Carmine Talarico, et al. “Computer-Based Techniques for Lead Identification and Optimiz…
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Take this paper: https://dissem.in/p/131996/molecular-dynamics-simulations-of-electronalkali-cation-pairs-in-bulk-water which is correctly linked to HAL: https://hal.archives-ouvertes.fr/hal-00088127 …
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There are tools such as VMD and Avogadro which are designed to visualize molecular orbitals and charge densities. Thus, one should be able to use these tools to visualize the 1-RDM output from molecul…