On 18/12/2011 7:41 PM, Saba Ferdous wrote:
Dear Gromacs experts, I want to ask about coulomb energies. Like if coulomb-SR and coulomb-14 show high RMSD then what should we interpret from such results??
Nothing. The fact that it is convenient to compute and report those terms separately doesn't mean there's any connection with a useful observable. Force fields are parametrized to reproduce some experimental and/or computational data. There's no a priori reason to suppose that bits and pieces of the force field in isolation have any particular connection to any such observable.
Mark
Average Coulomb Energy (kJ/mol) -1.62657e+06 RMSD 2236.85 Error Estimation 150 Total drift (kJ/mol) -894.82 Many thanks -- Saba Ferdous Research Scholar (M. Phil) National Center for Bioinformatics Quaid-e-Azam University, Islamabad Pakistan
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