Re: [AMBER] SPLIT method doubt

From: Camila Clemente <camilamaraclemente.gmail.com>
Date: Wed, 15 Jul 2020 12:45:52 -0300

Perfect!

Thank you

El mié., 15 jul. 2020 a las 12:30, Dr. Anselm Horn (<anselm.horn.fau.de>)
escribió:

> Hi,
>
> > I would like to know how to calculate the number of water molecules to be
> > able to use SPLIT. In the example (
> > http://archive.ambermd.org/202002/0194.html) they state that: Water box
> 12Å
> > => Nw ~ 7000 molecules
>
> a simple way is to write out the pdb file and then count the water
> molecule entries via grep.
>
> Regards,
>
> Anselm
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>


-- 
*Camila*
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jul 15 2020 - 09:00:05 PDT
Custom Search