Implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solution.
We describe the implementation of an adaptive umbrella sampling method, making use of the weighted histogram analysis method, for computing multidimensional potential of mean force for chemical reaction in solution. The approach is illustrated by investigating the effect of aqueous solution on the free energy surface for the proton transfer reaction of [H(3)N-H-NH(3)](+) using a combined quantum mechanical and molecular mechanical AM1/TIP3P potential.
Rajamani
Ramkumar
R
Department of Chemistry and Supercomputing Institute, Digital Technology Center, University of Minnesota, MN 55455-0431, USA.
Naidoo
Kevin J
KJ
Gao
Jiali
J
D008432:Mathematical Computing; D008962:Models, Theoretical; D011522:Protons; D011789:Quantum Theory; D012996:Solutions / Q000737:chemistry; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
D011522:Protons; D012996:Solutions; D014867:Water