QM/MM nonadiabatic trajectories for cytosine in argon, benzene and water

The dataset includes all trajectories for the nonadiabatic (QM/MM) molecular dynamics simulations of cytosine in argon, benzene and water. Each tar.gz directory contains two directories: INPUT and RESULTS. In this latter one has the 50 trajectories for cytosine in argon and benzene and the 75 trajec...

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Hauptverfasser:	Ventura, Elizete, Andrade do Monte, Silmar, T. do Casal, Mariana, Pinheiro Jr, Max, M. Toldo, Josene, Barbatti, Mario
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Sprache:	eng
Schlagworte:	cytosine in argon, benzene and water nonadiabatic dynamic QM/MM
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creator	Ventura, Elizete Andrade do Monte, Silmar T. do Casal, Mariana Pinheiro Jr, Max M. Toldo, Josene Barbatti, Mario
description	The dataset includes all trajectories for the nonadiabatic (QM/MM) molecular dynamics simulations of cytosine in argon, benzene and water. Each tar.gz directory contains two directories: INPUT and RESULTS. In this latter one has the 50 trajectories for cytosine in argon and benzene and the 75 trajectories for cytosine in water. In the files named dyn.out one has the atomic coordinates, velocities and energies for each time step.
doi_str_mv	10.5281/zenodo.5883862
format	Dataset
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identifier	DOI: 10.5281/zenodo.5883862
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language	eng
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subjects	cytosine in argon, benzene and water nonadiabatic dynamic QM/MM
title	QM/MM nonadiabatic trajectories for cytosine in argon, benzene and water
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