Adaptive string method implementation in sander (AmberTools 21.3)
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
amber20_src/AmberTools/src. Then set -DMPI=TRUE in amber20_src/build/run_cmake and
continue with regular AmberTools installation.
The current files correspond to the version 21.3 of AmberTools. 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 21.3, run
./update_amber --update-to=AmberTools.3
and if it's newer, downgrade by running
./update_amber --revert-to=AmberTools.3
A Dockerfile for AmberTools21+ASM installation in a Docker container can be found here. AmberTools21.tar.bz2 file (as obtained from https://ambermd.org/GetAmber.php) must be available in the build context to build the image.