On 17/02/2012 8:38 PM, Bipan Dutta wrote:
I want to do Classical molecular Dynamics stimulation with 1 isobutyl cyanide and 100 water molecule. I cant create input file. Please help me to create the input file.
You should start by doing and understanding all the tutorial material you can find via Google and the GROMACS website - even if it doesn't look all that relevant. This will help you understand what is required to do these simulations. Then please ask a focussed question :-)
Mark
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