Center for Molecular Modeling - R. Schmid

QuickFF: A program for a quick and easy derivation of force fields for Metal-Organic Frameworks from ab initio input

wim — Mon, 26 Jan 2015 13:09:21 +0000

L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, R. Schmid, M. Waroquier, V. Van Speybroeck

Journal of Computational Chemistry

36, 13, 1015–1027

2015

Abstract

QuickFF is a software package to derive accurate force fields for isolated and complex molecular systems in a quick and easy manner. Apart from its general applicability, the program has been designed to generate force fields for metal-organic frameworks in an automated fashion. The force field parameters for the covalent interaction are derived from ab initio data. The mathematical expression of the covalent energy is kept simple to ensure robustness and to avoid fitting deficiencies as much as possible. The user needs to produce an equilibrium structure and a Hessian matrix for one or more building units. Afterward, a force field is generated for the system using a three-step method implemented in QuickFF. The first two steps of the methodology are designed to minimize correlations among the force field parameters. In the last step, the parameters are refined by imposing the force field parameters to reproduce the ab initio Hessian matrix in Cartesian coordinate space as accurate as possible. The method is applied on a set of 1000 organic molecules to show the easiness of the software protocol. To illustrate its application to metal-organic frameworks (MOFs), QuickFF is used to determine force fields for MIL-53(Al) and MOF-5. For both materials, accurate force fields were already generated in literature but they requested a lot of manual interventions. QuickFF is a tool that can easily be used by anyone with a basic knowledge of performing ab initio calculations. As a result, accurate force fields are generated with minimal effort.

Open Access version available at UGent repository

DOI

http://dx.doi.org/10.1002/jcc.23877

Private attachment

published_online.pdf

jcc23877-sup-0001-suppinfo01.pdf

QuickFF: toward a generally applicable methodology to quickly derive accurate force fields for Metal-Organic Frameworks from ab initio input

michel — Fri, 11 Jul 2014 20:35:52 +0000

L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, R. Schmid, M. Waroquier, V. Van Speybroeck

Journal of Computational Chemistry

2015

Published while none of the authors were employed at the CMM

DOI

http://dx.doi.org/

Round-table discussion on the impact of crystal size and morphology on framework materials

mieke — Mon, 07 Feb 2022 10:45:54 +0000

V. Van Speybroeck, R. Schmid, S. Kitagawa, D. Fairen-Jimenez, S. Wuttke

ISBN/ISSN:

Invited talk

Conference / event / venue

Online Symposium The Influence of Crystal Size & Morphology on Framework Materials

Online

Thursday, 10 February, 2022

Conference reference

Online Symposium The Influence of Crystal Size & Morphology on Framework Materials

Insights in the Behaviour of MOFs through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis

louis — Fri, 26 Jan 2018 13:28:00 +0000

L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, J. Wieme, A. Ghysels, T. Verstraelen, G. Maurin, R. Schmid, M. Waroquier, V. Van Speybroeck

ISBN/ISSN:

Talk

Conference / event / venue

DAMP

Montpellier, France

Thursday, 17 November, 2016

Modeling breathing of Mil-53: from force fields to thermodynamic insights

louis — Wed, 10 Jun 2015 07:26:44 +0000

L. Vanduyfhuys, T. Verstraelen, A. Ghysels, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, R. Schmid, G. Maurin, M. Waroquier, V. Van Speybroeck

ISBN/ISSN:

Poster

Conference / event / venue

Flexibility and disorder in Metal-Organic Frameworks

Paris, France

Wednesday, 3 June, 2015 to Friday, 5 June, 2015

Abstract (private)

A0PosterPDFX_Louis_Vanduyfhuys.pdf

Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights

louis — Wed, 11 Feb 2015 12:45:48 +0000

L. Vanduyfhuys, T. Verstraelen, A. Ghysels, S. Vandenbrande, S.M.J. Rogge, R. Demuynck, R. Schmid, M. Waroquier, V. Van Speybroeck

ISBN/ISSN:

Talk

Conference / event / venue

IAP PL3 meeting

Mons, Belgium

Thursday, 5 February, 2015

QuickFF: Toward a generally applicable methodology to quickly derive accurate force fields for Metal Organic Frameworks from ab initio input

wim — Thu, 23 Oct 2014 06:48:07 +0000

L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, R. Schmid, M. Waroquier, V. Van Speybroeck

ISBN/ISSN:

Poster

Conference / event / venue

Workshop on Force Fields: From Atoms to Materials

Jülich, Germany

Monday, 3 November, 2014 to Wednesday, 5 November, 2014

Abstract (private)

2014_julich_LVDH.pdf

Conference reference

Workshop on Force Fields: From Atoms to Materials