Hi all, I am doing some simulations in binary solvent water and DMSO using ffG43a6 forcefield. I need to calculate the composition fluctuation of the solvent. I have done that with hand-written codes using the trajectory files generated by GROMACS. I selected a sphere at a fixed center and noted the number of water and DMSO molecules within that cut-off. I would like to know if there are any methods to do the same within GROMACS.
Thanking you, Saikat -- ------------------------------------------------------------------- Saikat Banerjee Integrated Ph.D student Prof B. Bagchi's group Room no. 210 Solid State and Structural Chemistry Unit (SSCU) Indian Institute of Science Bangalore-560012 -------------------------------------------------------------------
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