[DFTB-Plus-User] Molecule rotation during thermalisation

[Bálint Aradi]

Dear Ruggero,

currently we only have the option to remove the translational degrees of 
freedom in an MD.

Best regards,

Bálint

On 9/21/25 12:18 PM, Ruggero Gabbrielli via DFTB-Plus-User wrote:
> Can the molecule rotation during thermalisation be somehow stopped?
> Ruggero
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.uni-bremen.de/en/lmcqm/b-aradi

-------------- next part --------------
A non-text attachment was scrubbed...
Name: smime.p7s
Type: application/pkcs7-signature
Size: 5016 bytes
Desc: S/MIME Cryptographic Signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20251006/dab9daaa/attachment.bin>