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Hello Selim,
I hope everything's well!
I've been addressing the issue with the spiky MM PES we previously discussed, I eventually ended up adding the ABF scan feature we discussed about in QForc…
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Dear Sebastian
Both questions concern the traj production.
Is it possible to let ORCA know to use the CPCMEQ keyword? Also, can we define a basis_per_element/basis_per_atom, which is not predefine…
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I'd like to connect an external calculation of forces to the normal OpenMM machinery. Let's say I have a function `f(positions)` which returns the same kind of values as `State.getForces()` normally …
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## Environment
Run `react-native info` in your terminal and paste its contents here.
```
React Native Environment Info:
System:
OS: Linux 4.15 Ubuntu 18.04.2 LTS (Bionic Beaver)
CPU: (4) x64 Intel(R)…
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## Current list of default categories the pipeline will fetch:
* astro-ph.EP Earth and Planetary Astrophysics
* astro-ph.GA Astrophysics of Galaxies
* astro-ph.HE High …
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电脑上播放youtube视频正常，但用ipad导入CA.crt后，使用同样的pac文件，能打开youtube网页，但不能播放视频。
连接日志如下：
Jan 19 16:49:37.866 - [WARNING] RangeFetch client closed([Errno 32] Broken pipe). https://r4---sn-vgqsenek.googlevideo.com/vid…
eiauo updated
8 years ago
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**Dear developers**
I am running the calculations given in the tutorial. I did the first step (freq and optimization). Then I generated the initial conditions using setup_init.py, prior to that I c…
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Dear Dr. Ragnar Bjornsson:
I am a PhD student in Theoretical Chemistry, and I would like to follow your program to provide an interface to OpenMM for our group's own QM program, but I don't want to w…
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iOS 15.1
使用的就是这个例子，id什么的替换都正确，能正确跳转到qq,跳转的时候显示如下信息
021-11-09:14:37:20:267 [QQAPI] QQOpenApiUtility.mm:145 on +[QQOpenApiUtility openUniversallinkIfNeed:timUrl:completionHandler:], openUniversallinkI…
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Using version 3.2 of parmed and running this script:
```python
from rdkit import Chem
import parmed as pmd
print("parmed:")
struct = pmd.load_file('ccl4.mol2',structure=True)
for a in stru…
bkpgh updated
3 years ago