[DFTB-Plus-User] Fixed atoms error during MD simulations

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Tue Jul 28 03:54:40 CEST 2009

Dear Ezgi,

> I want to fixed my atoms during MD simulations. As my previous email , I
> needed your help to MovedAtoms options If I were doing smthg
> missundderstood.
> Here is my programme to chose with 196 atoms in SCC=Yes and SCC=No. It
> warned me to ignored the options MovedAtoms. On the contrary to
> http://www.dftb-plus.info/about_dftb/snapshot_081217/  Atoms can be fixed
> during MD:The MovedAtoms option can be set during MD to only allow a subset
> of atoms to move , I should able to  fixed my atoms. Here are errors listed
> below.
> Thank you for your interest.

  Based on partial inputs and partial outputs, it is impossible to
reproduce the problem. But before you submit the full input/output to
the list, could you please check if you are indeed running the snapshot
081217 version. You should see at the beginning something like that
(please note the revision number!)

==   Density Functional based Tight Binding with a lot of extensions (DFTB+)
==                          Unofficial release (r3130)



Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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