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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