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

simin pahlavi simin.pahlavi at gmail.com
Thu Aug 29 16:15:09 CEST 2019


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
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