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water gro file creation/generator in MATLAB

version 1.1.0.0 (1.98 KB) by Sumith YD
gromacs *.gro file creator for a rectangular block of water

3 Downloads

Updated 31 Jan 2015

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This code generates water.gro which contains water molecules in the gromacs supported format with user specified dimensions. User can also offset the water to a particular location by offset variables.

Cite As

Sumith YD (2020). water gro file creation/generator in MATLAB (https://www.mathworks.com/matlabcentral/fileexchange/47977-water-gro-file-creation-generator-in-matlab), MATLAB Central File Exchange. Retrieved .

Comments and Ratings (1)

Sumith YD

The user can change the density according to the temperature. Also the water molecules are arranged with an inclination to provide a tight packing. I hope this will be helpful for novice programmers whose use gromacs for water simulation.

Updates

1.1.0.0

This version is updated after removing minor bugs which prevented bulk water of sizes above 25nm.

MATLAB Release Compatibility
Created with R2013a
Compatible with any release
Platform Compatibility
Windows macOS Linux