We read every piece of feedback, and take your input very seriously.
To see all available qualifiers, see our documentation.
__init__.py
1 parent 1a5fec0 commit c51c801Copy full SHA for c51c801
1 file changed
CodeEntropy/__init__.py
@@ -1,9 +1,11 @@
1
"""
2
CodeEntropy
3
4
-CodeEntropy tool with POSEIDON code integrated to form a complete and generally
5
-applicable set of tools for computing entropy of macromolecular systems from the
6
-forces sampled in a MD simulation.
+CodeEntropy is a Python package for computing the configurational entropy of
+macromolecular systems using forces sampled from molecular dynamics (MD) simulations.
+It implements the multiscale cell correlation method to provide accurate and efficient
7
+entropy estimates, supporting a wide range of applications in molecular simulation
8
+and statistical mechanics.
9
10
11
__version__ = "1.0.3"
0 commit comments