Property map collective variable as a usefultool for force field correction - analysis ...

• Main Authors: Trapl, Dalibor, Krupicka, Martin, Visnovsky, Vladimir, Hozzova, Jana, Olha, Jaroslav, Krenek, Ales, Spiwok, Vojtech
• Format: Article in Journal/Newspaper
• Language: unknown
• Published: Zenodo 2021
• Subjects: molecular dynamics simulation; metadynamics; molecular mechanics; Lambda; Orca
• Online Access: https://dx.doi.org/10.5281/zenodo.4906268; https://zenodo.org/record/4906268

Molecular mechanics potentials for small molecules suffer inaccuracies. To apply corrections we used a concept called property map to calculate corrections. It was calculated as a sum of [correction_i exp(-lambda D(x, x_i))] divided by the sum of [exp(-lambda D(x, x_i))], where correction_i is the d...