grappa-classical-forcefields

Classical force fields from Grappa models for GROMACS oder OpenMM

This is still WIP. If you plan to use classical tabulated force fields generated with Grappa, please contact us!

Name		Name	Last commit message	Last commit date
Latest commit History 3 Commits
forcefields		forcefields
grappa_blank_unique.ff		grappa_blank_unique.ff
top_templates		top_templates
.gitignore		.gitignore
LICENSE		LICENSE
README.md		README.md
convert_ff_to_xml.py		convert_ff_to_xml.py
convert_top_to_ff.py		convert_top_to_ff.py
find_missing_top.sh		find_missing_top.sh
run_all_interactions.sh		run_all_interactions.sh
run_all_single.sh		run_all_single.sh
run_gmx_interactions.sh		run_gmx_interactions.sh
run_gmx_single.sh		run_gmx_single.sh
run_grappa_interactions.sh		run_grappa_interactions.sh
run_grappa_single.sh		run_grappa_single.sh
run_pepgen_interactions.sh		run_pepgen_interactions.sh
run_pepgen_single.sh		run_pepgen_single.sh

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