diff --git a/modules/mol/mm/pymod/antechamber.py b/modules/mol/mm/pymod/antechamber.py index 4776b2a96a986ecb82a0fc399a6fa557f3330bdd..6fc48ce3f38effb6e1a92683e1ec0e31d318c326 100644 --- a/modules/mol/mm/pymod/antechamber.py +++ b/modules/mol/mm/pymod/antechamber.py @@ -228,6 +228,10 @@ def _ParseAmberForceField(filename): ff_dict[keyword] = [] line = in_file.next() while len(line.strip()) > 0: + # check for warnings + if 'ATTN' in line: + ost.LogWarning('The following line in ' + filename + ' (' + keyword +\ + ' section) needs revision:\n' + line.strip()) # fixed column format -> extract entries dep. on current keyword if keyword == 'MASS': atype = line[0:2].strip()