[gmx-users] frame with lowest energy

Sana Saeed bioinformatic.lady at yahoo.com
Thu Jun 9 02:40:25 CEST 2016


hello gromacs users and experts,
i have performed 10ns complex simulation of Protein and ligand-complex, now i need the best conformation for further analysis (alchemical analysis: binding free energy simulations). i want to choose best initial structure for further study. how would i know which frame has lowest energy? i studied gmx energy tool but couldn't find way. 
Thanks in advance.
 Sana Saeed Khan,
Research Assistant
Chemoinformatics Lab
Graduate Student, MS bioinformatics
Department of Bioinformatics
Soongsil University, Seoul, South Korea.


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