In current gaff.dat, source comments are right aligned (introduced in this commit, I think). In line 4756, this resulted in the source comment (longer than usual) sticking to the numeric value on its left. This causes parsing errors in some libraries, such as openmoltools:
File "/home/jaimergp/.local/anaconda/envs/openmm/lib/python3.5/site-packages/openmoltools/utils.py", line 211, in create_ffxml_file
ffxml_stream = parser.generate_xml()
File "/home/jrodriguez/.local/anaconda/envs/openmm/lib/python3.5/site-packages/openmoltools/amber_parser.py", line 392, in generate_xml
theta = float(angle[4]) * math.pi / 180.0
ValueError: could not convert string to float: '95.99calculated_based_on_C#C-SH'
I just added a space between the number and the source comment and seems to work, but as a result that row is no longer right aligned. Maybe you want to add additional spaces to the whole section so that line doesn't stick out (OCD issues here), but I was reticent to commit such a huge number of lines for a trivial problem.
In current
gaff.dat, source comments are right aligned (introduced in this commit, I think). In line4756, this resulted in the source comment (longer than usual) sticking to the numeric value on its left. This causes parsing errors in some libraries, such asopenmoltools:I just added a space between the number and the source comment and seems to work, but as a result that row is no longer right aligned. Maybe you want to add additional spaces to the whole section so that line doesn't stick out (OCD issues here), but I was reticent to commit such a huge number of lines for a trivial problem.