Daniel Álvarez - 2016-02-21

Hi Amr,

The scripts I used to generate all these boxes are completely outdated and at the moment there is no easy solution for creating the boxes. At least no automatic thing integrated within the software. I recommend you to have a look at packmol to prepare the PDB files of the mixtures and then simulate the box alone to equilibrate the system before adding it to the program.

I have in mind to automatize also this process but I am now working somewhere else and I don´t have much time to continue the devlopment on this…It won´t be immediate. Sorry.

Daniel

El 19 feb 2016, a las 2:11, Amr Hamed schrodinger83@users.sf.net escribió:

[tickets:#1] http://sourceforge.net/p/mdmix/tickets/1/ script to generate solvent mixture off file

Status: open
Milestone: 2.0
Created: Fri Feb 19, 2016 01:11 AM UTC by Amr Hamed
Last Updated: Fri Feb 19, 2016 01:11 AM UTC
Owner: Daniel Álvarez

Can you please put the scripts used to generate a solvent mixture off file...

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