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 Tue Jul 14 2020 - 15:30:03 PDT
