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### Bug summary
Now there is a topology file with 6719 atoms, but gmxMMPBSA recognizes only 6718 (the 6687 atom is skipped), so that the index value cannot correspond to the topology file one by one,…
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# Introduction
By 2050, the world’s population is expected to reach 9.7 billion, 34% higher than today, and nearly 2.1 billion will be people aged 60 years or over. Urbanization will also continue …
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### Bug summary
According to the document, the `print_res` in the `&decomp` namelist can be set as "all", however gmx_MMPBSA==1.5.6 is not accept “all“.
in GMXMMPBSA/utils.py, line 626, function `…
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### Setup
I am reporting a problem with Biopython version 1.79, Python version 3.10, and operating
system as follows:
```python
import sys; print(sys.version)
import platform; print(platform.…
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This is my ligand file PDB in INPUT FORMAT
HEADER TRANSPORT PROTEIN 26-OCT-21 7VSI
TITLE STRUCTURE OF HUMAN SGLT2-MAP17 COMPLEX BOUND WITH EMPAGLIFLOZI…
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cluster our proteins with the protein data bank or uniprot proteins so we can find similar groups. We can also cluster our protein with other proteins in our venome. When we get these clusters, we can…
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I'm not seeing how one would integrate this mmtf-java package into a working Java program such as Jmol. It has a very large set of dependencies, including
org.msgpack.jackson.dataformat
fasterxml.ja…
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同学你好，请问你们的 multimer_results下面的 AFM 的评测，是从哪里评测的？
网上有很多商用版本，但是，我想利用AFM论文中说的2018 年 4 月 30 日之前 pdb 文件训练的 AFM。The description of the training set used in the original AFM paper is as follows: "The trainin…
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PDB and mmCIF files use symmetry operators to reduce the number of atoms which need to be specified. This is used with NCS to reconstruct the asymmetric unit (e.g. in viruses), as well as for specifyi…
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Hi everyone,
This is Sarah and I am currently working on a project relating to Citizen Science and Chemistry. Citizen science is a type of scientific research activity where members of the general …