sobereva.com

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“TA用啥配置”之我的投稿 - Entropy Space
https://blog.enthalpy.space/archives/206
blog.enthalpy.space
0 5
http://sobereva.com/444
http://sobereva.com/444
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Lu Le Laboratory
lulelaboratory.blogspot.com
15 1 14
sobereva.com/multiwfn/
http://sobereva.com/multiwfn
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转发:Sobereva 的计算化学购机配置推荐-NVIDIA,INTEL,AMD,AI,人工智能,服务器,DELL,曙光,浪潮,定制工作站-南京高性能计算...
njtst.com
0 40
http://sobereva.com/243
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转发:Sobereva 的计算化学购机配置推荐-NVIDIA,INTEL,AMD,AI,人工智能,服务器,DELL,曙光,浪潮,定制工作站-南京高性能计算...
njtst.com
0 40
http://sobereva.com/datasheet.rar
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转发:Sobereva 的计算化学购机配置推荐-NVIDIA,INTEL,AMD,AI,人工智能,服务器,DELL,曙光,浪潮,定制工作站-南京高性能计算...
njtst.com
0 40
http://sobereva.com/397
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力场与拓扑之四:GROMACS力场拓扑文件的创建|Jerkwin
https://jerkwin.github.io/2015/12/12/%E5%8A%9B%E5%9C%BA%E4%B8%8E%E6%8B%93%E6%89%91%E4%B9%8B%E5%9B%9B-GROMACS%E5%8A%9B%E5%9C%BA%E6%8B%93%E6%89%91%E6%96%87%E4%BB%B6%E7%9A%84%E5%88%9B%E5%BB%BA
jerkwin.github.io
7 2 756
几种生成有机分子Gromacs拓扑文件的工具
http://sobereva.com/266
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分子尺寸大小的计算|Jerkwin
jerkwin.github.io
7 2 756
谈谈分子半径的计算和分子形状的描述
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绘制反应机理势能面的小工具|Jerkwin
https://jerkwin.github.io/2015/07/15/%E7%BB%98%E5%88%B6%E5%8F%8D%E5%BA%94%E6%9C%BA%E7%90%86%E5%8A%BF%E8%83%BD%E9%9D%A2%E7%9A%84%E5%B0%8F%E5%B7%A5%E5%85%B7
jerkwin.github.io
7 2 756
在Origin中绘制能量折线图的方法
http://sobereva.com/320
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许楠:使用GAFF力场参数化小分子的自动化工具|Jerkwin
https://jerkwin.github.io/2019/07/14/%E8%AE%B8%E6%A5%A0-%E4%BD%BF%E7%94%A8GAFF%E5%8A%9B%E5%9C%BA%E5%8F%82%E6%95%B0%E5%8C%96%E5%B0%8F%E5%88%86%E5%AD%90%E7%9A%84%E8%87%AA%E5%8A%A8%E5%8C%96%E5%B7%A5%E5%85%B7
jerkwin.github.io
7 2 756
http://sobereva.com/441
http://sobereva.com/441
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估计氢键键能方法 | 纯白纱陵
https://bane-dysta.top/posts/AIM
bane-dysta.top
0 15
sobereva老师的博文
http://sobereva.com/513
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近思录 2023-09-11 | M-x Chris-An-Emacser
http://chriszheng.science/2023/09/11/Recent-thoughts-2023-09-11
chriszheng.science
7 1 386
http://sobereva.com/152
http://sobereva.com/152
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GROMACS分析教程:氢键分析|Jerkwin
https://jerkwin.github.io/2017/01/09/GROMACS%E5%88%86%E6%9E%90%E6%95%99%E7%A8%8B-%E6%B0%A2%E9%94%AE%E5%88%86%E6%9E%90
jerkwin.github.io
7 2 756
计算不同z位置水能形成的平均氢键数
http://sobereva.com/54
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Mulliken charge label from orca output - Design & Interface - Avogadro Discus...
https://discuss.avogadro.cc/t/mulliken-charge-label-from-orca-output/7271
discuss.avogadro.cc
6 1 19
Multiwfn
http://sobereva.com/multiwfn/Multiwfn_manual.html
NOFOLLOW
A Quantum Lens on Caffeine and Nicotine
https://www.disobedientmargins.com/p/a-quantum-lens-on-caffeine-and-nicotine
disobedientmargins.com
0 516
Multiwfn
http://sobereva.com/multiwfn
DOFOLLOW
我的业余爱好 | M-x Chris-An-Emacser
chriszheng.science
7 1 386
Sobereva老师
http://sobereva.com/
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我的业余爱好 | M-x Chris-An-Emacser
chriszheng.science
7 1 386
动画评论
http://sobereva.com/category/%E5%8A%A8%E7%94%BB%E8%AF%84%E8%AE%BA
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我的业余爱好 | M-x Chris-An-Emacser
chriszheng.science
7 1 386
二次元
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我的业余爱好 | M-x Chris-An-Emacser
chriszheng.science
7 1 386
音乐推荐
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力场与拓扑之三:GROMACS力场及拓扑文件说明|Jerkwin
https://jerkwin.github.io/2015/12/11/%E5%8A%9B%E5%9C%BA%E4%B8%8E%E6%8B%93%E6%89%91%E4%B9%8B%E4%B8%89-GROMACS%E5%8A%9B%E5%9C%BA%E5%8F%8A%E6%8B%93%E6%89%91%E6%96%87%E4%BB%B6%E8%AF%B4%E6%98%8E
jerkwin.github.io
7 2 756
gromacs决定力场参数的方式
http://sobereva.com/4
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Study note:弱相互作用的分析 | 纯白纱陵
https://bane-dysta.top/posts/weak_interaction
bane-dysta.top
0 15
Multiwfn支持的弱相互作用的分析方法概览
http://sobereva.com/252
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Study note:弱相互作用的分析 | 纯白纱陵
https://bane-dysta.top/posts/weak_interaction
bane-dysta.top
0 15
通过独立梯度模型(IGM)考察分子内和分子间的弱相互作用
http://sobereva.com/407
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Solving-SCF-creep-in-QM-calculation-of-metal-complexes-and-the-efficacy-of-it...
http://chriszheng.science/2016/12/22/Solving-SCF-creep-in-QM-calculation-of-metal-complexes-and-the-efficacy-of-itopride-hydrochloride
chriszheng.science
7 1 386
解决SCF不收敛问题的方法
http://sobereva.com/61
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PSI4 | 深度导航
https://www.deepdh.com/sites/1196.html
deepdh.com
60 12 255
(no anchor)
http://sobereva.com/multiwfn
NOFOLLOW
力场拟合工具xff开发杂记|Jerkwin
https://jerkwin.github.io/2022/04/15/%E5%8A%9B%E5%9C%BA%E6%8B%9F%E5%90%88%E5%B7%A5%E5%85%B7xff%E5%BC%80%E5%8F%91%E6%9D%82%E8%AE%B0
jerkwin.github.io
7 2 756
(no anchor)
http://sobereva.com/soft/Sobtop
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构建纤维素(多糖)及其衍生物的GLYCAM力场拓扑文件|Jerkwin
https://jerkwin.github.io/2018/06/07/%E6%9E%84%E5%BB%BA%E7%BA%A4%E7%BB%B4%E7%B4%A0(%E5%A4%9A%E7%B3%96)%E5%8F%8A%E5%85%B6%E8%A1%8D%E7%94%9F%E7%89%A9%E7%9A%84GLYCAM%E5%8A%9B%E5%9C%BA%E6%8B%93%E6%89%91%E6%96%87%E4%BB%B6
jerkwin.github.io
7 2 756
Amber力场二面角参数的解释
http://sobereva.com/1
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Molecular Dynamics Simulations of the Short-Chain Fluorocarbon Surfactant PFH...
pmc.ncbi.nlm.nih.gov
88 22,945 16,646
https://sobereva.com/soft/Sobtop
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使用gnuplot进行光谱展宽和拟合|Jerkwin
https://jerkwin.github.io/2022/07/27/%E4%BD%BF%E7%94%A8gnuplot%E8%BF%9B%E8%A1%8C%E5%85%89%E8%B0%B1%E5%B1%95%E5%AE%BD%E5%92%8C%E6%8B%9F%E5%90%88
jerkwin.github.io
7 2 756
使用Multiwfn绘制红外、拉曼、UV-Vis、ECD、VCD和ROA光谱图
http://sobereva.com/224
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GROMACS质心牵引的几点说明|Jerkwin
jerkwin.github.io
7 2 756
Gromacs的pull code介绍(3.3.x+4.0.x)
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[学习06] Gromacs分子动力学模拟 - 腐植酸科学与工程研究团队
http://www.fzstd.com/xx06.html
fzstd.com
7 1 109
(no anchor)
http://sobereva.com/
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OAE Publishing Inc. - Gold Open Access Journal Publisher
https://www.oaepublish.com/articles/jmi.2024.79/reference
oaepublish.com
71 118 1,476
http://sobereva.com/soft/Sobtop
http://sobereva.com/soft/Sobtop
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Study note:振动分辨光谱+Huang-Rhys因子(分解重组能)的计算 | 纯白纱陵
https://bane-dysta.top/posts/Huang-Rhys
bane-dysta.top
0 15
博文106
http://sobereva.com/106
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VMD加载GROMACS轨迹的速度信息与时间信息|Jerkwin
https://jerkwin.github.io/2016/10/21/VMD%E5%8A%A0%E8%BD%BDGROMACS%E8%BD%A8%E8%BF%B9%E7%9A%84%E9%80%9F%E5%BA%A6%E4%BF%A1%E6%81%AF%E4%B8%8E%E6%97%B6%E9%97%B4%E4%BF%A1%E6%81%AF
jerkwin.github.io
7 2 756
使VMD读入Gromacs产生的trr轨迹中速度信息的方法
http://sobereva.com/117
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VMD加载GROMACS轨迹的速度信息与时间信息|Jerkwin
https://jerkwin.github.io/2016/10/21/VMD%E5%8A%A0%E8%BD%BDGROMACS%E8%BD%A8%E8%BF%B9%E7%9A%84%E9%80%9F%E5%BA%A6%E4%BF%A1%E6%81%AF%E4%B8%8E%E6%97%B6%E9%97%B4%E4%BF%A1%E6%81%AF
jerkwin.github.io
7 2 756
使VMD播放轨迹时同步显示帧号
http://sobereva.com/13
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