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omidshy / aMD

A collection of Python codes to calculate physical properties from molecular dynamics simulations.
GNU General Public License v3.0
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Sample Input File? #1

Closed sjohnson76 closed 1 year ago

sjohnson76 commented 1 year ago

Hello!

I tried to use this code with a gromacs output formatted as specified in the code; however, it is not working. Do you have a sample output code so I can check that my formatting is correct?

Thank you!

Sam

omidshy commented 1 year ago

Hi Sam,

I have included a sample data file under example/press.data. I've also updated the autocorrelation code which makes the calculations using the Green-Kubo approach much faster.

For more information regarding the calculation of the viscosity you can check the following paper: doi.org/10.1021/acs.jpcb.1c10671