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Hi, I found two problems when performing molecular dynamics simulations using MACE-OPENMM.
1. Multiple GPU cards can be applied without error. But there is only one GPU card running the operation.
2…
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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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I was trying to use the Google colab based Notebook "Making it Rain" to perform molecular dynamics simulation of one of my proteins with the small molecule inhibitor. But I am getting issues in te fol…
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Hello
I'm new to molecular dynamics simulation. Maybe this problem will be a little superficial ~~I'm having some confusion about "noslab zneutr" enables fix conp to run a "doubled cell" simulation…
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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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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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**Description:-**
Simulation not responsive.
**Steps to reproduce:-**
Go to http://mfs-iiith.vlabs.ac.in/exp2/Simulator.html?domain=Chemical%20Sciences&lab=Molecular%20Fluorescence%20Spectroscopy…
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**Description:-**
Simulation not responsive.
**Steps to reproduce:-**
Go to http://mfs-iiith.vlabs.ac.in/exp3/Simulator.html?domain=Chemical%20Sciences&lab=Molecular%20Fluorescence%20Spectroscopy…
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**Description:-**
Simulation not responsive.
**Steps to reproduce:-**
Go to http://mfs-iiith.vlabs.ac.in/exp4/Simulator.html?domain=Chemical%20Sciences&lab=Molecular%20Fluorescence%20Spectroscopy…
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Hello,
I've been using OpenMM to run simulations of the AMOEBA14 water model in a capacitor-type set up and would like to calculate a dipole moment profile across the simulation box.
There are t…