diff --git a/README.md b/README.md index 77354b65..b08001ef 100644 --- 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 index 14dbff3e..11bb9a54 100644 --- 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( [