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Hi admins,
I am trying to do some QM/MM dynamics using ORCA-Tinker in SHARC. For a normal dynamics simulation in SHARC, I can easily do a frequency calculation in any QM software and give the molden …
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你好，对你们的对接程序很感兴趣，谢谢你发展了KarmaDock。看你们昨天发布的文章。比较好奇为什么你们不用equibind提供的time split划分做下模型训练来进行公平的比较呢？我清楚time split划分没意义，但是文章里提到不公平比较然后使用tankbind这一点似乎有点牵强了吧。是比不过他们，所以没放数据吗？你们的思路我以前实现过，就是用DeepDock那套打分以及构象优化（构象优…
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Hi Thomas,
Recently we have tested the CDPKit confgen for the astex and posebuster datasets. We curated the crystal structures for each of the ligands, apply some Glide-style fragmentation for the l…
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# Statement of need
I think the first paragraph could do with a few more relevant citations? For example the following sentences?
* Thus, their function emerges from characteristic conformationa…
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**Submitting author:** @pswpswpsw (Shaowu Pan)
**Repository:** https://github.com/dynamicslab/pykoopman
**Branch with paper.md** (empty if default branch):
**Version:** v1.0.3
**Editor:** @olexandr-k…
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Methods to check how equilibrated are trajectories in the databank were discussed in the NMRlipids online meeting on 26th of February 2021. Following the variation of area per molecule between differe…
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I am currently using HTMD for a project and need to generate TPR and NDX files for a system that I have built (Protein). I am not familiar with the process of generating these files using HTMD and was…
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### 路由地址
```routes
/acs/journal/:id
```
### 完整路由地址
```fullroutes
acs/journal/accacs
acs/journal/jacsat
```
### 相关文档
https://docs.rsshub.app/zh/routes/journal#american-chemistry…
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Hi Emilio, again.
I am opening this issue because I will run more pair of ligands with PTP1B for testing. Please, I would like to test different setups to see the influence of accuracy and speed, b…
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Possible bug when attempting to run PBMETAD in namd2-cuda v2.13 patched with plumed v2.6.
Tried to run the basic PBMETAD distance calculation from the docs and system crashed with atoms moving too…