Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] aeyj_v1_0.tar.gz(4637 Kbytes)
Manuscript Title: InfiniCharges: A Tool for Generating Partial Charges via the Simultaneous fit of Multiframe Electrostatic Potential (ESP) and Total Dipole Fluctuations (TDF).
Authors: Marco Sant, Andrea Gabrieli, Pierfranco Demontis, Giuseppe B. Suffritti
Program title: InfiniCharges
Catalogue identifier: AEYJ_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 200(2016)190
Programming language: Python, Fortran 90.
Computer: PCs.
Operating system: Linux.
RAM: Megabytes to Gigabytes depending on problem size
Keywords: Partial Charges, ESP Fitting, DM-REPEAT, MOFs.
Classification: 16.13.

External routines: NumPy [1]

Nature of problem:
Generation of partial charges for classical simulations of periodic systems.

Solution method:
Simultaneous fit of electrostatic potential (ESP) and total dipole fluctuations (TDF). In particular the multiple ESP configurations can be fitted at once.

Orthorhombic simulation cells

Running time:
It depends on the system size and on the number of ESP configurations used for the fit. Times reported in this paper vary from 20 seconds up to a couple of hours.

[1] T. E. Oliphant, Python for Scientific Computing, Computing in Science and Engineering 9 (3) (2007) 10-20.