Project ID: plumID:21.024
Name: Property map collective variable as a useful tool for force field correction
Archive: https://archive.materialscloud.org/record/file?record_id=1039&filename=propertymapff.zip
Category: chemistry
Keywords: molecular mechanics
PLUMED version: 2.4
Contributor: Vojtech Spiwok
Submitted on: 02 Jun 2021
Last revised: 03 Apr 2022
Publication: D. Trapl, M. Krupička, V. Višňovský, J. Hozzová, J. Ol’ha, A. Křenek, V. Spiwok, Property Map Collective Variable as a Useful Tool for a Force Field Correction. Journal of Chemical Information and Modeling. 62, 567–576 (2022)

PLUMED input files

File Compatible with
aladip/FES_03to03_wat/plumed.dat tested on v2.8 tested on master
aladip/FES_03to94_wat/plumed.dat tested on v2.8 tested on master
aladip/FES_03to96_wat/plumed.dat tested on v2.8 tested on master
aladip/FES_03to99SBILDN_wat/plumed.dat tested on v2.8 tested on master
aladip/FES_03to99SB_wat/plumed.dat tested on v2.8 tested on master
aladip/FES_03to99_wat/plumed.dat tested on v2.8 tested on master
aladip/FES_03toGS_wat/plumed.dat tested on v2.8 tested on master
aladip/FES_94to03_wat/plumed.dat tested on v2.8 tested on master
aladip/FES_94to94_wat/plumed.dat tested on v2.8 tested on master
aladip/FES_94to96_wat/plumed.dat tested on v2.8 tested on master
aladip/FES_94to99SBILDN_wat/plumed.dat tested on v2.8 tested on master
aladip/FES_94to99SB_wat/plumed.dat tested on v2.8 tested on master
aladip/FES_94to99_wat/plumed.dat tested on v2.8 tested on master
aladip/FES_94toGS_wat/plumed.dat tested on v2.8 tested on master
aladip/FES_96to03_wat/plumed.dat tested on v2.8 tested on master
aladip/FES_96to94_wat/plumed.dat tested on v2.8 tested on master
aladip/FES_96to96_wat/plumed.dat tested on v2.8 tested on master
aladip/FES_96to99SBILDN_wat/plumed.dat tested on v2.8 tested on master
aladip/FES_96to99SB_wat/plumed.dat tested on v2.8 tested on master
aladip/FES_96to99_wat/plumed.dat tested on v2.8 tested on master

Last tested: 19 Nov 2022, 10:53:49

Project description and instructions
All input files for MD and MTD simulations with property map force field corrections are supplied. Property map correction is introduced via plumed.dat files.

Submission history
[v1] 02 Jun 2021: original submission
[v2] 06 Oct 2021: update
[v3] 03 Apr 2022: updated doi

Badge
Click on the image below and get the code to add the badge to your website!
plumeDnest:21.024