Molecular Dynamics and Excited-State Viewer

Visualization and analysis platform to assist in computational chemistry research.

Data Analysis

Implements spectroscopic and structural analysis tools

(In Progress) Statistical Mechanics Analysis

(In Progress) Transient Absorption Simulation

Requirements

Molecular Dynamics trajectory calculated from TeraChem [coors.xyz]

(Optional) Excited state information extracted from TDDFT calculations on snapshots, currently supports two excited states [s1.dat and s2.dat, failed calculations listed in fail.dat]

Get Started

Upload Your Data Files

Drop your files here or click to select

Select DMABN for specialized geometry analysis including twist angles and donor-acceptor coupling

File Requirements

Required
Trajectory Data
coors.xyz XYZ trajectory file from TeraChem
Optional
Excited State Data
s1.dat S1 excitation energies and oscillator strengths
s2.dat S2 excitation energies and oscillator strengths
fail.dat List of failed TDDFT calculations