Accelerated Molecular Dynamics (aMD) in Gromacs?

I was reading about Accelerated Molecular Dynamics (aMD) ( Accelerated molecular dynamics: A promising and efficient simulation method for biomolecules | The Journal of Chemical Physics | AIP Publishing, or a recent application here Frontiers | Accelerated Molecular Dynamics Simulation for Helical Proteins Folding in Explicit Water). In summary, protein torsional energy terms and total potential energies of the system are modified with a simple scheme so as to lower energy barriers and thus accelerate conformational sampling, without any prior knowledge of collective variables (other than that torsions are important in proteins). There is an Amber tutorial on this, but I was wondering if this could be done easily in Gromacs, or if anyone knows of any plugins / patches that do this.

ummhh 🤔 Enabling CUDA could speed up your MD simulation 10X, and I personally did a 1-microsecond simulation of a protein-ligand complex in less than 4 days.

yet without compromising the integrity of the results.

For Gromacs, the process is straightforward:

----INSTALL UBUNTU-----
UPGRADE AND UPDATE LIBRARIES OF UBUNTU BY FOLLOWING COMMANDS

Commands:

sudo apt update

sudo apt upgrade

sudo apt install gcc

sudo apt install cmake

sudo apt install libfftw3-dev

OR

sudo apt-get install -y libfftw3-dev

sudo apt-get install build-essential

--------------- GROMACS MANUAL COMPILATION --------------

Download Gromacs from: Downloads - GROMACS 2024.2 documentation
Download CUDA Toolkit: CUDA Toolkit 12.5 Update 1 Downloads | NVIDIA Developer

Follow the steps and copy the commands

tar xfz gromacs-2020.2.tar.gz

cd gromacs-2024.2

mkdir build

cd build

cmake … -DGMX_GPU=CUDA -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda

make

make check

sudo make install

source /usr/local/gromacs/bin/GMXRC

continue your MD simulation Happily 😍

As far as I know, GROMACS does not have support for aMD.