On Sat, Feb 10, 2018, Ubaid Ullah wrote:
> 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.
It's possible to carry out gas phase simulations in Amber, but this doesn't
sound like a good path for your problem. Force fields in Amber are designed
for molecules dissolved in water, and would not be appropriate for the gas
phase.
Beyond that, follow the usual advice: try to find a paper in the literature
where non-ideal gas behavior of Raman spectra was studied by compuatational
techniques, and see if you get clues about how to proceed.
...good luck....dac
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Received on Mon Feb 12 2018 - 05:00:03 PST
