Scalable constant ph molecular dynamics in gromacs

HIGHLIGHTS

• who: Noora Aho and collaborators from the (UNIVERSITY) have published the article: Scalable Constant pH Molecular Dynamics in GROMACS, in the Journal: (JOURNAL) of September/21,/2022
• what: Although various forms for this potential have been suggested the authors propose a smooth stepfunction-based potential: V pH( i)=RT ln(10)[pKa, i Thus, the evaluation of the force on the u03bb-particle requires that the potential energy, including the long-range electrostatic interactions, is computed twice: once for u03bb=0 (i.e., VA) and once more for u03bb=1 (i.e., VB). While an . . .
  

   

  

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