Skip to content

Latest commit

 

History

History
executable file
·
44 lines (26 loc) · 1.76 KB

README.md

File metadata and controls

executable file
·
44 lines (26 loc) · 1.76 KB
Raw

LiGRO - Version 1.1

This software is available to you under the terms of the GPL-3. See ~/ligro/LICENCE for more informations. Software is created and maintained by Laboratorio de Sintese Organica Medicinal-LaSOM at Universidade Federal do Rio Grande do Sul.

Contributors:

MSc. Luciano Porto Kagami

luciano_dot_kagami_at_ufrgs_dot_br

Universidade Federal do Rio Grande do Sul Laboratorio de Sintese Organica Medicinal -LaSOM

Av. Ipiranga, 2752 - Azenha, Porto Alegre - RS, 90610-000 - Brazil

For Antechamber, please cite:

  1. Wang, J., Wang, W., Kollman P. A.; Case, D. A. "Automatic atom type and bond type perception in molecular mechanical calculations". Journal of Molecular Graphics and Modelling , 25, 2006, 247260.
  2. Wang, J., Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. "Development and testing of a general AMBER force field". Journal of Computational Chemistry, 25, 2004, 1157-1174.

For ACPYPE, please cite:

SOUSA DA SILVA, A. W. & VRANKEN, W. F. ACPYPE - AnteChamber PYthon Parser interfacE. BMC Research Notes 2012, 5:367 doi:10.1186/1756-0500-5-367 http://www.biomedcentral.com/1756-0500/5/367

For GROMACS please cite:

Pronk, Sander, et al. "GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit." Bioinformatics 29.7 (2013): 845-854.

For PLIP please cite:

Salentin, Sebastian, et al. "PLIP: fully automated protein–ligand interaction profiler." Nucleic acids research 43.W1 (2015): W443-W447.

For this code plese cite:

Kagami, L.P., das Neves, G.M., da Silva, A.W.S. et al. J Mol Model (2017) 23: 304. https://doi.org/10.1007/s00894-017-3475-9

For install use Anaconda package Python 3.6:

conda install -c acpype ligro