OBGMX is a web service providing topologies for the GROMACS molecular dynamics software package according to the Universal Force Field, as implemented in the Open Babel package. OBGMX can deal with molecular and periodic systems. The geometrical parameters appearing in the potential energy functions for the bonded interactions can be set to those measured in the input configuration. The performance of OBGMX in reproducing the structure of periodic systems is analyzed by calculating the root mean-squared displacements of optimized configurations of a large set of metal-organic frameworks. OBGMX is available at http://software-lisc.fbk.eu/obgmx/
OBGMX: A Web-Based Generator of GROMACS Topologies for Molecular and Periodic Systems Using the Universal Force Field
Garberoglio, Giovanni
2012-01-01
Abstract
OBGMX is a web service providing topologies for the GROMACS molecular dynamics software package according to the Universal Force Field, as implemented in the Open Babel package. OBGMX can deal with molecular and periodic systems. The geometrical parameters appearing in the potential energy functions for the bonded interactions can be set to those measured in the input configuration. The performance of OBGMX in reproducing the structure of periodic systems is analyzed by calculating the root mean-squared displacements of optimized configurations of a large set of metal-organic frameworks. OBGMX is available at http://software-lisc.fbk.eu/obgmx/I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
