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### Description
Thanks for building the capability to log molecular data: the formats so far are great, but seem to be mostly focused on large biomolecular structures. It would super super useful if …
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Apply: http://postdocservices.ucsd.edu/PostDocOpp/Job/Details/1104
The Challenge: Develop web-based, innovative scientific visualization tools for 3D biomolecular structures to help accelerate rese…
arose updated
7 years ago
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I am getting the following error when trying to assign protonation states to PDB 3ptg along with the ligand. Am I doing something wrong or is this just a limitation of the program?
`INFO:PDB2PQR v3…
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cramg updated
3 years ago
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@kofke - from [your course website](http://www.eng.buffalo.edu/~kofke/ce530/Text/text.html), it looks like you have a pretty good base amount of material already ready but I notice there are some thin…
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Hi pdb2pqr user!
I have complex structure of receptor and ligand in the pdb format. I am trying to convert this pdb file into pqr file format for binding energy calculation. During running command li…
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request from @bebatut
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Maybe we should update the README.md to briefly explain why we're talking about introducing a new file format in order to make it easier to bring the community in for discussion. Right now, people com…
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NWChem has QM/MM capabilities that allow one to optimize the positions of all atoms (QM, Link atoms, MM Solute, and Solvent). When running a dynamics simulation with the QM/MM module the time evolutio…
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Hi
I have used pdb2pqr before but only for proteins, never for ligands.
I want to produce a .pqr file and APBS input for a ligand only ie no protein.
I tried the following command
pdb2p…