[gmx-users] Joining two simulation box into a big box

Joydeep Munshi jom317 at lehigh.edu
Tue Aug 28 18:42:10 CEST 2018


I am working with polymer-fullerene bulkheterojnction layers. Currently I
have a simulation box size of 20x20x17 nm with 3d PBC on. I have 25 of
these simulations with different velocity seeds.

Now I want to join them together to make a 100x100x17 nm box and then
equillibrate the system accordingly. Following are a few questions:

1. How can I join them using gromacs commands and exisiting gro files??
2. Is this process physically/statistically reasonable ? and is it
satatistically same if I simulate the whole process starting with a
100x100x17 nm box instead of joining them?

Thank you and hope to get some answers.

*Thanks and regards,*
*Joydeep Munshi,*
*Graduate Research Assistant,*
*Packard Lab 375,*
*Mechanical Engineering and Mechanics,*
*Lehigh University*
*Contact: (484)-821-6702*

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