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**Reported by oliver on 8 Jul 38772745 20:26 UTC**
BALLView should provide a more detailed control of the molecular mechanics
force fields. In particular the following features were desirable: (a) tog…
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**Reported by nicste on 30 Jun 39197492 00:00 UTC**
Add molecular dynamics button
Add single point calculation button
Add force field combo box to directly switch the force field in use
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when i run below line in jupyter notebook
run ./scripts/molecular_mechanics/mm.py ./geom/prm/co.prm
i get the following errors
ValueError Traceback (most recent cal…
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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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**Is your feature request related to a problem? Please describe.**
Given `exatomic.Universe` object, it would be really convenient to be able to perform molecular mechanics. A simple, universal way t…
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[Kollman, Peter A., Irina Massova, Carolina Reyes, Bernd Kuhn, Shuanghong Huo, Lillian Chong, Matthew Lee, et al. “Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Me…
cramg updated
3 years ago
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Dear Professor,
I hope this message finds you well. I am a student interested in molecular physics, specifically the melting process of ice. I was wondering if it is possible to use quantum mechani…
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### Issue summary
GNINA appears to remove non-polar hydrogens, even when these are present in the ligand SDF provided to the code. I have set up input SDFs such that they have the same atom ordering …
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Dear Molly developers,
I have been working on ion implantation simulation for a while and want to develop some new algorithms to deal with the microscopic collisions. Then I came across `Molly.jl`,…
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### Topic
General area which your question is related to.
- [ ] Arkane (formerly CanTherm)
### Question
I want to obtain the pressure-dependent rate coefficients of C2H2 + C5H5 = C7H7 through A…