Professional Documents
Culture Documents
分子动力学计算模拟培训
分子动力学计算模拟培训
第一行原理分子动力学
计算模拟方法
岑望来
2020 年 3 月 7 日
1/9
大气计算组组会报告
Metadynamics
Collective variables(CV)
Error estimation
Data post-treatment
2/9
大气计算组组会报告
CVs choice
The should clearly distinguish between the initial state, the final
state and the intermediates.
They should describe all the slow events that are relevant to the
process of interest.
Their number should not be too large, otherwise it will take a
very long time to fill the free energy surface.
3/9
大气计算组组会报告
CVs in VASP
3/9
大气计算组组会报告
CVs in VASP
ICONST, PENALTYPOT, INCAR
ICONST
3/9
大气计算组组会报告
CVs in VASP
ICONST, PENALTYPOT, INCAR
PENALTYPOT
3/9
大气计算组组会报告
CVs in VASP
ICONST, PENALTYPOT, INCAR
INCAR
3/9
大气计算组组会报告
CVs in VASP
输入文件: ICONST, PENALTYPOT, INCAR
输出文件: HILLSPOT , REPORT , XDATCAR
3/9
大气计算组组会报告
CVs in VASP
输入文件: ICONST, PENALTYPOT, INCAR
输出文件: HILLSPOT , REPORT , XDATCAR REPORT
3/9
大气计算组组会报告
CVs in VASP
输入文件: ICONST, PENALTYPOT, INCAR
输出文件: HILLSPOT , REPORT , XDATCAR
3/9
大气计算组组会报告
CVs in VASP
输入文件: ICONST, PENALTYPOT, INCAR
输出文件: HILLSPOT , REPORT , XDATCAR
3/9
大气计算组组会报告
Data post-treatment
3/9
大气计算组组会报告
Data post-treatment
3/9
大气计算组组会报告
CVs in VASP
输入文件: ICONST, PENALTYPOT, INCAR
输出文件: HILLSPOT , REPORT , XDATCAR
继续计算: cp CONTCAR POSCAR
cp HILLSPOT PENALTYPOT
cp REPORT REPORT.i
cp XDATCAR XDATCAR.i
3/9
基于 CP2K 的第一性原理分子动力学
FeSO4+HCl+40H2O+NGP 体系
3/9
大气计算组组会报告
谢谢大家!
岑望来
2019 年 4 月 17 日