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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…
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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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Dear Said and colleagues,
I really like the approach of the ModSci ontology. Could you imagine to detail the physics/chemistry section and add terms like x-ray diffraction (XRD), quasi-elastic neut…
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The code is difficult to get working under Windows
Once a working package has been achieved the very simplest of functions have issues
The very first example from the code in the published paper pro…
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The file format should support common input and output for these applications:
At minimum:
1. Molecular dynamics: simulation (OpenMM, DESMOND, etc.) and analysis packages (MDTraj, PyTraj, etc.)
2. Qu…
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Molecular closures are necessary for doing calculations of phase separating systems with thermal interactions. Without these closures, PRISM predicts the wrong critical temperature scaling with molecu…
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Defect Description:
The Simulation page of " Demonstration of Solvent Effects on Fluorescence Spectra of a Fluorophore" experiment of this lab, improper alignment is observed for the simulation scree…
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Defect Description:
The Simulation page of "Effects of Fluorophore Concentration on Fluorescence Spectra: Inner Filter Effects" experiment of this lab, improper alignment is observed for the simulati…
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Defect Description:
The Simulation page of "Determination of Fluorescence Quantum Yield of a Fluorophore" experiment of this lab, improper alignment is observed for the simulation screen. In small sc…
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is:issue is:open Hello! My name Zhukov Vladlen, I am Phd student. I tried to reproduced your supplementary. https://doi.org/10.1016/j.commatsci.2020.109951 But I came across a problem - the atoms in t…