(no subject)

Dear Ray,

Thank you for your suggestion. I did remove fix heat command and only use all nve to test my model. I found that the water temperature and energy rised continuously as the same, the dE/dt is around 0.125eV/ps. Maybe sth wrong with my structure or model?

Best,

Qun

Ray Shan <[email protected]…1795…>

2018年10月5日 下午8:52 (2天前)

发送至 我、 [email protected]…48…eforge.net

Sorry – minor correction: fix heat does add heat (kinetic energy) to the system so it alters dynamics. Remove fix heat and see if you can conserve energy. If yes, add fix heat and examine your fix heat command.

Ray

Dear Ray,

Thank you for your suggestion. I did remove fix heat command and only use all nve to test my model. I found that the water temperature and energy rised continuously as the same, the dE/dt is around 0.125eV/ps. Maybe sth wrong with my structure or model?

or something is wrong with your simulation settings (e.g. time step), cutoffs, or more. very difficult to say from remote. it is most certainly an issue, that you have to resolve before trying any analysis.

axel.