UBDB

UBDB

UBDB – a databank of pseudoatom types.
LSDB – program for automatic assignment of local coordinate systems and UBDB transfer. The program is written by A. Volkov with contributions from M. Messerschmidt, K.N. Jarzembska, P.M. Dominiak & P. Kumar.

Contact: pdomin@chem.uw.edu.pl

Instruction:
(1) Run LSDB in command promt with -h option to create example lsdb.inp input file
(2) Modifiy this file (keywords are self-explanatory)
(3) Run LSDB without any options

Version 2011+:
Download executables: Windows lsdb2011-2 & Linux lsdb2011
Download UBDB file: ubdb
Cite: Jarzembska KN, Dominiak PM, Acta Cryst. A 68, 139-147. [DOI: 10.1107/S0108767311042176]

Version 2018:
Download LSDB executables: Windows lsdb2018, Linux lsdb2018_64intel lsdb2018_64gnulsdb2018_64gnu & Mac lsdb2018mac_OS
Download UBDB file: ubdb2018
Cite: Kumar P, Gruza B, Bojarowski SA, Dominiak PM, to be published.