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I found your code is used for running MMPBSA with openMM.
Please help me to run MMGBSA. Thank you very much.
https://github.com/quantaosun/Ambertools-OpenMM-MD/blob/main/Ambertools-OpenMM-MD_GB…
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Hello.
I want to help with adding timestamps to videos on [The Julia Programming Language](https://www.youtube.com/channel/UC9IuUwwE2xdjQUT_LMLONoA) channel, so I already read timestamps of some of…
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**Submitting author:** @PieterjanRobbe (Pieterjan Robbe)
**Repository:** https://github.com/PieterjanRobbe/GaussianRandomFields.jl
**Branch with paper.md** (empty if default branch): joss
**Version:**…
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Would it be possible to include run logs in your examples cases? Viewing my log file for the twoD_SandiaD_EDC_Trans case, I see the Thermo & Trans Properties is not only taking up 85% of the runtime, …
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貼吧活動:(請查閱 [SARS-CoV-2 Timeline by 2020.02.21](https://github.com/agorahub/_meta/blob/agoran/theagora/sari/Memorandum_2020-02-21_SARS-CoV-2-Timeline_Nathan.pdf?raw=true), by Nathan :cloud: )
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Hi, I am trying to calculating CF eigenvalues of NdAlO3 system for Nd+3 ions. However, I am getting the error as following. Tried changing names of Nd+3, Nd etc for the central ion but couldn't succee…
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Hi, I am trying to get the van Neumann entropy (one-orbital and two-orbitals) and eventually also the mutual information between pairs of orbitals. Is this printed somewhere by block2 already or would…
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Hi, I'm trying to use `openmmforcefields` to simulate a mixture of (GAFF-parameterized) TMAO and tip3p waters. I've tried following the steps on the README but I cannot get rid of "ValueError: No temp…
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**URL**: https://support.google.com/accounts/troubleshooter/2402620?ref_topic=2364467
**Browser / Version**: Firefox Mobile 68.0
**Operating System**: Android
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Hello,
Good day!
I was trying to use Arkane for calculating rate constants using master equation for a set of reactions involving one barrierless reaction. I'd highly appreciate any suggestions on…