pwmat:demo:dimer

差别

这里会显示出您选择的修订版和当前版本之间的差别。

到此差别页面的链接

--- pwmat:demo:dimer [2024/02/04 10:02] – 创建 pengge
+++ pwmat:demo:dimer [2026/07/30 04:09] (当前版本) – 外部编辑 127.0.0.1
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+~~DISCUSSION:off~~
 ====== Dimer method to calculate saddle point ======
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   - For DIMER calculation, the final configuration is writen in final.config, the configurations of each translation step ore in MOVEMENT.
     Another file DIMERSTEPS can be used to check the convergency, dates in DIMERSTEPS:

pwmat/demo/dimer.1707040971.txt.gz · 最后更改: 2024/02/04 10:02 由 pengge