Dataset for complete trajectories from ADMP DFTBA MD simulations of formic acid starting from the minima corresponding to cis and trans conformers at series of different temperatures

Date Issued
2020-12
Author(s)
Abstract
The files in the dataset contain the complete trajectories from DFTB molecular dynamics (MD) simulations which were carried out by the atom-centered density matrix propagation scheme.
Ten series of simulations were carried out, starting from the optimized geometries corresponding to the cis- and trans-conformers of formic acid.
Subjects

Atom-centered density...

Density Functional Ti...

Molecular dynamic

Finite-temperature vi...

Formic acid

File(s)
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Thumbnail Image
Name

fa-trans-dftba-admp-300k.out.zip

Description
ADMP-DFTBA-FA-Trans conformation - temperature 300 K
Size

152.05 MB

Format

Text

Checksum

(MD5):d347ceefb19a7595b29d2fe7755ed60a

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Thumbnail Image
Name

fa-cis-dftba-admp-500k.out.zip

Description
ADMP-DFTBA-FA-Cis conformation - temperature 500 K
Size

153.11 MB

Format

Text

Checksum

(MD5):d847552006034482fc18e92acdaab0a3