Author Topic: parameter input  (Read 1054 times)

sfritzsche

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parameter input
« on: May 31, 2021, 05:21:54 PM »
Dear RASPA experts,
I am doing MD and MC for more than 35 years and now I want to try to use RASPA instead of own
software. It is a great software. But, I don't want to use it a as black box.
My question: In the output file of an example calculation with ZIF-8 I found the mass for Zn to be
65.408728088. From which input file RASPA has taken it?
The pseudoatoms.def  files seem to be only for guest molecules and the cif for the lattice
does not contain masses.
A search for the string "65.4087" throughout the RASPA2 master directory and all subdirectories
found this string only in the output files of examples.

Many thanks for your help,

Siegfried Fritzsche

David Dubbeldam

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Re: parameter input
« Reply #1 on: June 08, 2021, 02:36:34 PM »
The 'pseudo_atoms.def' contains predefined atoms, and this is often the way to go for molecules.
This especially important for united atom types etc.

For frameworks, read from a CIF file, there is always an element defined (_atom_site_type_symbol), and the type (_atom_site_label) is automatically added when found. The mass is a lookup from a database in 'src/scattering_factors.c'.