Dear All, I want to simulate Raman spectrum of organic molecules gas mixture at constant temperature and pressure. I can run the simulation in Gaussian using ideal gas model that is taking one molecule of each gas but I want to include molecular dynamics so that a complete practical gas mixture is approximated with gas temperature and pressure effect. Is it possible in Amber to form a organic gases mixture perform its molecular dynamics with specified temperature and pressure setting and generate Gaussian input file or Amber is just for biological stuff?. Any suggestion about will be highly appreciated.
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Received on Fri Feb 09 2018 - 20:30:02 PST
