[CP2K-user] [CP2K:12604] Re: box water

alejandro martinez alejo... at gmail.com
Thu Dec 5 23:37:05 UTC 2019

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

El jue., 5 de dic. de 2019 a la(s) 18:36, alejandro martinez (
alejo... at gmail.com) escribió:

> 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... at 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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