⚠️ The current code is incompatible with AmberTools22 or earlier, so make sure you use it with the version 23.
Adaptive string method implementation in sander (AmberTools 23.05) and pmemd (Amber 22.05)
If you use this software in your work, please cite: https://doi.org/10.1021/acs.jpca.7b10842
Copy all the files from sander/ and lapack/ to the corresponding directories in
amber22_src/AmberTools/src. Then set -DMPI=TRUE in
amber22_src/build/run_cmake and continue with regular AmberTools installation.
To install ASM for pmemd, copy all the files from pmemd/ directory to
amber22_src/src/pmemd/src and from there run
patch -p1 < ASM_amber_22.05.patch
The current files correspond to the version 23.05 of AmberTools and 22.05 of Amber. The code may work with another subversion, but if you experience any problems, check the current version by running
./update_amber --version
Then, if the version is lower than 23.05, run
./update_amber --update-to=AmberTools.5
and if it's newer, downgrade by running
./update_amber --revert-to=AmberTools.5
A Dockerfile for AmberTools23+ASM installation in a Docker container can be found here. AmberTools23.tar.bz2 file (as obtained from https://ambermd.org/GetAmber.php) must be available in the build context to build the image.