Project ID: plumID:22.024
Name: Conformational Entropy as a Potential Liability of Computationally Designed Antibodies
Archive: https://github.com/vendruscolo-lab/sdab-entropy/raw/main/plumed-nest.zip
Category: bio
Keywords: metadynamics, conformational entropy, antibody, nanobody
PLUMED version: 2.6
Contributor: Thomas Löhr
Submitted on: 23 May 2022
Publication: T. Löhr, P. Sormanni, M. Vendruscolo, Conformational Entropy as a Potential Liability of Computationally Designed Antibodies. Biomolecules. 12, 718 (2022)

PLUMED input files

File Compatible with
des/plumed.dat tested on v2.8 tested on master
dka/plumed.dat tested on v2.8 tested on master
vhh/plumed.dat tested on v2.8 tested on master

Last tested: 19 Nov 2022, 10:48:30

Project description and instructions
GROMACS 2019.3, Simulations run using mpirun -n 32 gmx_mpi mdrun -s topol -cpi state -multidir r{0..31} -plumed ../plumed.dat -v

Submission history
[v1] 23 May 2022: original submission

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plumeDnest:22.024