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when conducting Spliting Pocket function. I want to use my **.pdb and **.sdf file. I met a error as foolows:
we can not compute the atoms on the surface of protein, because pymol can not be imported…
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on (especially low resolution) molecular surfaces there are sometimes holes and stray triangles.
![screenshot 10](https://cloud.githubusercontent.com/assets/272250/17562786/34e20764-5ee1-11e6-94f2-1e…
arose updated
7 years ago
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Hi, I would like to suggest two features. I couldn't find how to calculate the _molecular volume_ and SASA (_solvent-accessible surface area_) for a trajectory. Do you think those would be useful addi…
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hi, dear, i can't config the plugin to N-terminus to C-terminus (rainbow) style. what i can do?
there is my code. THX
` const options = {
"customData": { url: pdbPath, format: 'pdb' },
"s…
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On behalf of the Aerosol and Chemistry Model Intercomparison Project for CMIP7, I would like to propose standard names for a number of variables for which no standard name currently exists. These are …
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[Hou, Tingjun, Junmei Wang, Youyong Li, and Wei Wang. “Assessing the Performance of the Molecular Mechanics/Poisson Boltzmann Surface Area and Molecular Mechanics/Generalized Born Surface Area Methods…
cramg updated
3 years ago
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Allow users to specify box height as an initial/evolving condition and specify emissions rates in mol m-2 s-1. (For boundary layer simulations)
Requested by Rajesh Kumar during testing
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Hi all,
I detected a potential bug. SES surface (Solvent excluded surface) looks exactly the same as the SAS (solvent accessible surface). Reproducible in http://nglviewer.org/ngl/ molecular surfac…
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Dear Author,
I hope this message finds you well.
I recently had the pleasure of reading your paper, "Learning on topological surface and geometric structure for 3D molecular generation", publish…
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### Details
The computational system is the Ti metal (001) surface containing 72 atoms, and molecular dynamics simulations were performed on it with a timestep of 500 steps and a frequency of 1 fs. T…