box water

[alejandro martinez]

Good afternoon dear developer friends, I have a doubt. I need to prepare a water box for a dynamic and I would like to know what program can be done that does not require many facilities .. greetings

[Lucas Lodeiro]

For guess box configurations, http://m3g.iqm.unicamp.br/packmol/home.shtml

The created boxes with packmol only requires the pbs file of each molecule, and some simple code information to dispose the molecules in the box and the box size.

It is important to remember, these guess boxes are not relaxed. Then you need to relax it first, before a production run. In my case, I use first a Classical MD to relax it, and after a AIMD relax (shorter than if you only AIMD relax on the guess box).

Regards

El jue., 5 dic. 2019 a las 18:15, alejandro martinez (<alejo....@gmail.com>) escribió:

Good afternoon dear developer friends, I have a doubt. I need to prepare a water box for a dynamic and I would like to know what program can be done that does not require many facilities .. greetings

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[alejandro martinez]

hello lucas thank you very much for your help ... right now I'm looking at the packmol manual

El jue., 5 de dic. de 2019 a la(s) 18:04, Travis (polla...@gmail.com) escribió:

Hi,

What box size do you need? CP2K has water boxes in /test/QS/benchmark,

H2O-1024.inp H2O-128.inp H2O-2048.inp H2O-256.inp H2O-32.inp H2O-4096.inp H2O-512.inp H2O-64.inp H2O-8192.inp

They are pre-equilibrated boxes using TIP5P, 1 bar, and at 300 K. Just copy the coordinates out of there.

-T

On Thursday, December 5, 2019 at 5:15:41 PM UTC-4, alejandro martinez wrote:

Good afternoon dear developer friends, I have a doubt. I need to prepare a water box for a dynamic and I would like to know what program can be done that does not require many facilities .. greetings

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[alejandro martinez]

hello travis ... thank you very much for your contributions, the water box that I want to generate must have dimensions of 20 Amstrom in xyz, I would like to know if I can modify any of the ones you mention in your answer ... thank you very much