Manual superposition of two molecules You can also align to structures using mouse rotation/translation. For this, you need to protect those molecules you don't want to move with (action menu - movement - protect) in the selection menu. Protect one object, deprotect the other, grab the ...
Sum of electronic and thermal Energies 对应的是内能 不是熵 Sum of electronic and thermal Enthalpies 对应的是焓 Sum of electronic and thermal Free Energies 对应的是吉布斯自由能 默认温度是298k 焓的批量提取 grep thermal Enthalpies *.log 吉布斯自由能的批量提取 ...