[DFTB-Plus-User] MD in dftb+ (SCC=Yes/No?)

刘雷 luminescence at ciomp.ac.cn
Mon Dec 17 03:18:17 CET 2012


Dear all,
I did a test about "SCC=Yes" or "SCC=No" when I try to do MD simulation in dftb+,the simulation speed of "SCC=No"  is ten times of the speed of "SCC=Yes".
Previously,I have noticed there was someone who used "SCC=No" when he did MD simulation.In my opinion,we shoule use "SCC=Yes" though its slow simulation speed.
Am I right? If not,I want to know the explanation.
Thank you all in advance.




-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20121217/3691147e/attachment.html>


More information about the DFTB-Plus-User mailing list