Brief description
This data set contains all the input and output files of the Umbrella Sampling simulations used for the calculation of the pairing free energy of Ca^{2+} to CO_3^{2-} with the force field reported in J. AM. CHEM. SOC. 2010, 132, 17623-17634. The simulations were done using the PLUMED plugin and the LAMMPS code. The PLUMED outputs were then combined to produce the free energy profile by using the WHAM code by Alan Grossfield. The calculations were done using only the Ca-C distance as collective variable.The input files could be reused for benchmark calculations with different code/packages and/or to compare the results for analogous systems.
Data time period: 07 2010 to 31 07 2010
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