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@mrshirts @msoroush @jpotoff
I have repeated the simulations that Mick et al. ran for 2-methylpropane, 2,2-dimethylpropane and 2,2,4-trimethylpentane. The goal of this exercise was to run the GCMC …
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I observed that when running grasp_elastic,py, the force map is empty without representing the force. I wrote a function that print out the external_force_fields in each step at line 545 in grasp_elas…
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https://github.com/ccsb-scripps/AutoDock-Vina/blob/d13f9e93e253573b01ffbb28cfd1e2dd26ff9002/docs/source/docking_hydrated.rst?plain=1#L138
When I use Vina forcefield, I get this error: `ERROR: Affin…
mirjr updated
11 months ago
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We now have a limited set of amber force fields to load, and load only one.
We should be able to load several. E.g. ff14SBside + parmbsc1 + GAFF
The ordering in which the force fields are introdu…
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When defining parameters in a force field file, specify dimensions (distance, energy, mass, etc.) rather than units (nm, kj/mol, amu), but then infer units from the dimensions given some specification…
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Is there any tutorial available for charm36 with water and ions using openmm. Can someone share the link?
Thanks,
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The idea here is to create a wall with the triangle 3d and there’s are small loopings in the room. Whenever somebody completes a looping, the wall shrinks.
We would use another random set of 3d tri…
vjeux updated
2 years ago
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Hello,
Thank you for your great software and helpful issue responses. I am having trouble generating a valid .ff file for an all-atom model of nitrile butadiene, acrylonitrile-butadiene copolymer.…
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Would someone be able to tell me whether the CHARMM36 force field in openmmforcefields contains the CHARMM36m revision (https://doi.org/10.1038/nmeth.4067)?
I'm trying to piece together information…
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Hello, I know that distributed force and resultant velocity field are coupled, i.e. they are required to be iterated on for convergence. My question is: is there an inner iteration loop for force-velo…