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Hi
I preformed a protein ligand MD simulation in an explicit water box, using openforcefield and openMM as my MD engine. I was wondering if there is tutorial/workflow on how to perform MMGBSA calcula…
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Enable GBSA models igb=1,2,5,8
Implement PBSA (igb=RTFM)
Most GB/PB model parameters are auto-assigned during runtime (AMBER) for Minimization and MD simulations after "igb" is defined.
For MM(…
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Dear Dr. Qifeng Bai,
I work in computational chemistry. I have been using the MOLAICAL code for MMGBSA calculations for NAMD 100ns trajectories, and it has been working greatly, specially with the ne…
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LigFlow/ScoreFlow should first search for a compound in ChemBase for parameters instead of recomputing all over again.
This is especially important for am1-bcc and even more for RESP which take a …
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**endpoint:** `/api/compound-sets/?target=2`
only get method
enable to filter by targetID
**response:**
`{
"count": 1,
"next": null,
"previous": null,
"results": [
…
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### In which tool?
gmx_MMPBSA
### New Feature
Currently qmmask selection is based on full residues, either directly via residue number or within specific distance of the ligand.
Additional optio…
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I want to change color to black,red,green for the plot
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cramg updated
3 years ago
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**In broad terms, what are you trying to do?**
The [Diamond Light Source XChem facility provides a fragment screening service](https://www.diamond.ac.uk/Instruments/Mx/Fragment-Screening.html) for …
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### Bug summary
My system only contains proteins(Chain A, Chain B and Chain C) water and ions. I'm attempting to compute the binding energy of Chain C binding to Chain A-Chain B complex. I utilized…