[CP2K-user] MD using semi-emperical PM6

Abdullah Bin Faheem abdullahb... at gmail.com
Thu Aug 13 13:44:32 UTC 2020


Greetings everyone, 

I intend to run semi-empirical MD using PM6  (LiTFSI in DME: 1000 
molecules) where the initial structure was obtained using classical MD. 
However, it takes a lot of time. 
Could there be something wrong with the input file I am using? I have 
attached the input file and output file.
Any advice would be a big help.

Thank you for your time

Best regards,
Abdullah Bin Faheem
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200813/ff32099d/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: litfsi.inp
Type: chemical/x-gamess-input
Size: 787967 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200813/ff32099d/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: litfsi.out
Type: application/octet-stream
Size: 2359856 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200813/ff32099d/attachment.obj>


More information about the CP2K-user mailing list