神探玺洛克的厨房

如果有天堂，一定是一半厨房，一半书房，然后在书房里还有一张床。

Nice cook, nice book, nice food, nice mood. One bed, no bad

------XiLock

SOME WORKS IS LIKE A FROG, YOU WON'T WANT TO EAT IT AS IT'S DISGUSTING.

THE BIGGEST TROUBLE IS SOLVED ONCE YOU EAT IT IN THE MORNING.

IF IT'S YOUR JOB TO EAT TWO FROGS, EAT THE BIGGEST ONE FIRST.

gmx Martini粗粒化反映射全原子

参考资料 Martini粗粒化体系到全原子体系的反向映射 Martini自定义分子到全原子的反向映射 Martini自定义残基到全原子的反向映射

Posted by XiLock on January 22, 2021

Pymol 安装 with PiView

感谢好友SuperNova的帮助！准备工作本文以Anaconda里安装pymol为例（开源），二进制版见参考资料下载与系统上的Python匹配的PyMOL主程序的whl文件（如：pymol-2.1.0-cp27-cp27m-win_amd64.whl），以及PyMOL的启动器whl文件（如：pymol_launcher-2.1-cp27-cp27m-win_amd64.whl...

Posted by XiLock on January 22, 2021

LAMMPS 待看内容

参考资料 lammps教程：以Cu纳米磨削为例详解region命令 lammps案例之混合势函数设置详解（Al/Graphene复合物烧结） LAMMPS的in和data文件之液滴定向移动的耗散粒子动力学（DPD）模拟 LAMMPS模拟之in和data文件之十六烷扩散系数和回转半径 LAMMPS模拟in和data注射器的多体耗散粒子动力学模拟 in和data之水蒸气...

Posted by XiLock on January 19, 2021

OpenFoam 安装 CentOS

参考资料 CentOS6.5 安装 OpenFOAM-2.4.0 OpenFoam在Centos7.5下编译全过程（openmpi)

Posted by XiLock on January 18, 2021

2021-每周补脑1st

科技 nat. comm.中机器学习耦合计算化学通过利用深度迁移学习的计算和实验数据增强材料性能预测（形成能等）：Jha, D., Choudhary, K., Tavazza, F. et al. Enhancing materials property prediction by leveraging computational and experimental data usi...

Posted by XiLock on January 17, 2021

LAMMPS 热导率计算

参考资料 lammps 计算热导率逆向NEMD(Muller-Plathe)计算碳纳米管热导率input文件注释分子动力学模拟与纳米尺度传热(二)：EMD 方法计算热导率

Posted by XiLock on January 16, 2021

LAMMPS 未分类指令集

compute heat/flux command compute ID group-ID heat/flux ke-ID pe-ID stress-ID ID, group-ID are documented in compute command 1. heat/flux = style name of this compute command 1. ke-ID = ID of a co...

Posted by XiLock on January 16, 2021

LAMMPS NEMD

；参考资料【计算】用非平衡态方法采用lammps计算“合金体系”的热导率 fix thermal/conductivity

Posted by XiLock on January 15, 2021

Linux 远程控制

远程软件 MobaXterm 免费版的就够用。 VNC的时候如果报错：“No configured security type is supported by 3.3 viewer”，则把远程机器的RealVNC的encryption选项选为prefer on，同时远端机器的VNC认证方式从windows认证改成了vnc认证。 Xshell/Xftp 连接通过账号密码...

Posted by XiLock on January 15, 2021

LAMMPS DPD

；参考资料理论：Mesoscopic simulations of molten silicates using the LAMMPS code 实例：Practicing DPD with LAMMPS lammps/example/USER/dpd

Posted by XiLock on January 14, 2021