Hi, I would like to calculate the saxs profile for my simulation and I'm trying to set up the calculation. I would like to use saxs_md and I'm aware I need the trajectory in pdb format of my system and also a simulation of pure solvent. However, should the solvent simulation have the same number of atoms as my original simulation and also is just relaxing the solvent enough? My runs are using Tip3P water.
Thanks!!
Pilar Buteler
PhD Candidate, Roitberg Research Group
Department of Chemistry, University of Florida
Gainesville, FL 32611
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Received on Wed Jan 08 2020 - 09:00:02 PST
