We need to clean up the example provided. Current benzene concentration and lack of repulsive force leads to dramatic aggregation, which can be confusing for new users and hampers analysis pipeline.
Additionally, cpptraj script specifies first hundred residues, which is arbitrary for this system. Either should be all CA or within some domain of protein or similar, with explanation.
We need to clean up the example provided. Current benzene concentration and lack of repulsive force leads to dramatic aggregation, which can be confusing for new users and hampers analysis pipeline.
Additionally, cpptraj script specifies first hundred residues, which is arbitrary for this system. Either should be all CA or within some domain of protein or similar, with explanation.