Timo Sommer

Results 2 comments of Timo Sommer

Manually remove intermolecular bonds in GFN-FF topol

I second this question and would like to expand it a little. Is there any way to provide an adjacency matrix for the topology module? In many applications, molecules are...

Visibly different structure depending on OMP_NUM_THREADS

My laptop is a Mac, it seems like version 6.7.0 is out only for Linux and Windows so far. I will try it as soon as conda is updated to...