Saturday, February 21, 2015

Gromacs

To whom who know gromacs from a beginner. 
I built *.itp file in the Automated Topology Builder (ATB) http://compbio.biosci.uq.edu.au/atb/index.py?tab=home_tab for a new molecule, so now I have two files: *.pdb and *.itp. 
Now I want test this single molecule by running the Brownian dynamics simulation. 
A which step (simplest) has to be  the next? 
mdrun or grompp? 
Give please command string for this case.

#gromacs
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