Merge pull request #112 from wiederm/fix_bug

adapting name for checking torison atoms
cbc-univie · Jun 20, 2023 · 77d5f0f · 77d5f0f
2 parents 8eb4ceb + 83eb2c9
commit 77d5f0f
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diff --git a/README.md b/README.md
@@ -16,9 +16,6 @@ transformato can be easily installed from conda-forge:
 ```
 conda install transformato -c conda-forge
 ```
-:warning: **When installing from conda-forge, lone-pairs are not supported!** :bangbang:
-
-for lone-pair support install transformato directly from github following this [instructions](https://wiederm.github.io/transformato/Installation.html)
 
 ## Usage
 

diff --git a/transformato/mutate.py b/transformato/mutate.py
@@ -1902,7 +1902,7 @@ def _mutate_torsions(self, psf: pm.charmm.CharmmPsfFile, lambda_value: float):
                             original_torsion.atom1.type,
                             original_torsion.atom2.type,
                             original_torsion.atom3.type,
-                            original_torsion.atom3.type,
+                            original_torsion.atom4.type,
                         ]
                     ) == sorted(
                         [