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paddlepaddle: 2.1.2
paddle-quantum: 2.1.2
system: win10
报错:
Traceback (most recent call last):
File "D:\anaconda\envs\paddle21\lib\site-packages\psi4\__init__.py", line 55, in
from . im…
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To assist reproducing bugs, please include the following:
* Operating System: CentOS 7
* Python version: 3.5.3
* Where Python was acquired: Anaconda
* h5py version: 2.7.0
* numpy: 1.13.1
…
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Dear Developers,
How can I get the time evolution of pressure from simulation from openmm. I wan to check the average pressure of the system.
Thank you in advance.
Umesh Roy
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Hello, have the designed peptides been synthesized and subsequently verified through wet lab experiments? What were the results?
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Thanks for your selflessly publish this code.
I have got a problem:
"""
beginning COM calculation
Traceback (most recent call last):
File "PyLAT.py", line 254, in
(comx, comy, comz, Lx…
J-You updated
3 years ago
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Hi,
_For reference, I am running the latest version of parmed v3.4.3_
I have a GROMACS .top file for a protein-ligand system using the Amber 99sb-idln forcefield (NB I was not the one to paramet…
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Firstly, I'd like to thank destroy that made me fell in love with the wonderful chemistry world. And I really like this mod. :)
# Description
Destroy seems to be using **the vanilla crafting recip…
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Hi all,
I have recently attempted to create a dummy atom in OpenMM - without success. I was following @peastman's [recipe](https://github.com/pandegroup/openmm/issues/2262#issuecomment-464157489) w…
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### **Bug Reported on 8 September, 1:21 GMT +8:0 in**
Lab - Molecular Fluorescence Spectroscopy
Experiment - Familiarization with the fluorescence Instrumentation
**Type(s) of Issue -**
* Simulation …
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### **Bug Reported on 8 September, 1:21 GMT +8:0 in**
Lab - Molecular Fluorescence Spectroscopy
Experiment - Familiarization with the fluorescence Instrumentation
**Type(s) of Issue -**
* Simulation …