[gmx-users] GMXPBSA

Andrea Spitaleri Andrea.Spitaleri at iit.it
Mon Jul 20 16:53:30 CEST 2015

Please have look here:
GMXPBSA 2.1: A GROMACS tool to perform MM/PBSA and computational alanine scanning http://www.sciencedirect.com/science/article/pii/S0010465514003154?

Contact me in private if you need help



Il 20/lug/2015 16:19 Urszula Uciechowska <urszula.uciechowska at biotech.ug.edu.pl> ha scritto:

Dear gromacs users,

I would like to run BFE calculations with gromacs. I performed MD
simulations for 100ns and would like to extract snapshots from the MD and
split them into the complex, protein and DNA. My question is how many sps
should I extarct from the MD?  and Are there any scripts available for
this step?

Thanks for any suggestions

best regards

University of Gdansk and Medical Univesity of Gdansk
Department of Molecular and Cellular Biology
ul. Kladki 24
80-822 Gdansk

Ta wiadomość została wysłana z serwera Uniwersytetu Gdańskiego

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