CCPBioSim
diff --git a/‎README.md‎
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diff --git a/‎environment.yaml‎
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diff --git a/‎pyproject.toml‎
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diff --git a/‎test/.metadynamics.xtc_offsets.lock‎ b/‎test/.metadynamics.xtc_offsets.lock‎
diff --git a/‎test/.metadynamics.xtc_offsets.npz‎
-1.86 KB b/‎test/.metadynamics.xtc_offsets.npz‎
-1.86 KB
@@ -79,3 +79,4 @@ prepmd is developed by Rob Welch. Thanks to Harry Swift for helping set up the C
 * pdb2pqr
 * mrcfile
 * icp
+* mdanalysis
@@ -12,4 +12,4 @@ dependencies:
   - modeller
   - biopython
   - pytest
-  - mrcfile
+  - mdanalysis
@@ -10,7 +10,7 @@ dependencies = [
 #   "modeller",
    "biopython",
    "pdb2pqr",
-   "mrcfile"
+   "mdanalysis",
 #  "requests",
 #  "openmm==8.2.0",
 #  "pdbfixer==1.11",