Fixes to the tutorial
@@ -150,7 +150,7 @@ If we don't specify the parameters in the ``solvents`` and ``molecules`` section
hydration-system:
...
leap:
- parameters: [leaprc.protein.ff14SB, leaprc..water.tip4pew, leaprc.gaff]
+ parameters: [leaprc.protein.ff14SB, leaprc.water.tip4pew, leaprc.gaff]
Alchemical protocol
"""""""""""""""""""
@@ -706,7 +706,7 @@ and then load it normally together with the leap parameters in the YAML file
molecules:
t4-lysozyme:
filepath: input/t4.pdb
- tleap:
+ leap:
parameters: [leaprc.renameatoms]
When the automatic pipeline won't do
