The InfiniCharges computer program, for generating reliable partial charges for molecular simulations in periodic systems, is here presented. This tool is an efficient implementation of the recently developed DM-REPEAT method, where the stability of the resulting charges, over a large set of fitting regions, is obtained through the simultaneous fit of multiple electrostatic potential (ESP) configurations together with the total dipole fluctuations (TDF). Besides DM-REPEAT, the program can also perform standard REPEAT fit and its multiframe extension (M-REPEAT), with the possibility to restrain the charges to an arbitrary value. Finally, the code is employed to generate partial charges for ZIF-90, a microporous material of the metal organic frameworks (MOFs) family, and an extensive analysis of the results is carried out. Program summary Program title: InfiniCharges Catalogue identifier: AEYJ-v1-0 Program summary URL:http://cpc.cs.qub.ac.UK/summaries/AEYJ-v1-0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License Version 3 No. of lines in distributed program, including test data, etc.: 385092 No. of bytes in distributed program, including test data, etc.: 4749285 Distribution format: tar.gz Programming language: Python, Fortran 90. Computer: PCs. Operating system: Linux. RAM: Megabytes to Gigabytes depending on problem size 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. Restrictions: 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 s up to a couple of hours. References:T. E. Oliphant, Python for Scientific Computing, Computing in Science and Engineering 9 (3) (2007) 10-20.
InfiniCharges: A tool for generating partial charges via the simultaneous fit of multiframe electrostatic potential (ESP) and total dipole fluctuations (TDF) / Sant, Marco; Gabrieli, Andrea; Demontis, Pierfranco; Suffritti, Giuseppe Baldovino. - In: COMPUTER PHYSICS COMMUNICATIONS. - ISSN 0010-4655. - 200:(2016), pp. 190-198. [10.1016/j.cpc.2015.10.005]
InfiniCharges: A tool for generating partial charges via the simultaneous fit of multiframe electrostatic potential (ESP) and total dipole fluctuations (TDF)
SANT, Marco;GABRIELI, Andrea;DEMONTIS, Pierfranco;SUFFRITTI, Giuseppe Baldovino
2016-01-01
Abstract
The InfiniCharges computer program, for generating reliable partial charges for molecular simulations in periodic systems, is here presented. This tool is an efficient implementation of the recently developed DM-REPEAT method, where the stability of the resulting charges, over a large set of fitting regions, is obtained through the simultaneous fit of multiple electrostatic potential (ESP) configurations together with the total dipole fluctuations (TDF). Besides DM-REPEAT, the program can also perform standard REPEAT fit and its multiframe extension (M-REPEAT), with the possibility to restrain the charges to an arbitrary value. Finally, the code is employed to generate partial charges for ZIF-90, a microporous material of the metal organic frameworks (MOFs) family, and an extensive analysis of the results is carried out. Program summary Program title: InfiniCharges Catalogue identifier: AEYJ-v1-0 Program summary URL:http://cpc.cs.qub.ac.UK/summaries/AEYJ-v1-0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License Version 3 No. of lines in distributed program, including test data, etc.: 385092 No. of bytes in distributed program, including test data, etc.: 4749285 Distribution format: tar.gz Programming language: Python, Fortran 90. Computer: PCs. Operating system: Linux. RAM: Megabytes to Gigabytes depending on problem size 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. Restrictions: 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 s up to a couple of hours. References:T. E. Oliphant, Python for Scientific Computing, Computing in Science and Engineering 9 (3) (2007) 10-20.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
