[DFTB-Plus-User] NPT simulation-md trj

[simin pahlavi]

Dear DFTB+ users,
II have 2 questions and any help is appreciated.
1) I want to know how to set input in order to write the trajectory of NPT
md calculation down
, I mean to have also box information inside the trajectory, for example
pdb format.
 2) In non-scc-md run, some md steps is  written several times in xyz
output ( md iter  number is same for some written configurations in  xyz
output file) . why? Are these belong to non converged calculations or
something like this?
Thanks in advance
simin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20190829/dfff06d3/attachment.htm>