Hi! Perfect!
Thank you Matias!
Enviado desde mi iPhone
> El 15 jul. 2020, a la(s) 14:23, Matias Machado <mmachado.pasteur.edu.uy> escribió:
>
> Dear Camila,
>
> The number of added water molecules depends on both the solute and box sizes...
>
> Anyway, that information is printed in the leap's log, for your case check at this line in your output:
>
> " Added 18555 residues."
>
> Best,
>
> Matias
>
> ----- Mensaje original -----
> De: "Camila Clemente" <camilamaraclemente.gmail.com>
> Para: amber.ambermd.org, mmachado.pasteur.edu.uy
> Enviados: Martes, 14 de Julio 2020 19:01:49
> Asunto: [AMBER] SPLIT method doubt
>
> Hello!
>
> 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
>
> In my particular case tleap returns the following.
>
> solvateoct solvcomplex TIP3PBOX 12.0
> Scaling up box by a factor of 1.201123 to meet diagonal cut criterion
> Solute vdw bounding box: 38.539 80.427 50.856
> Total bounding box for atom centers: 109.253 109.253 109.253
> (box expansion for 'iso' is 122.4%)
> Solvent unit box: 18.774 18.774 18.774
> Volume: 670111.666 A^3 (oct)
> Total mass 368010.690 amu, Density 0.912 g/cc
> Added 18555 residues.
>
> Thanks
> --
> *Camila*
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Received on Wed Jul 15 2020 - 12:30:03 PDT
