Dear all users,
I'm new to umbrella sampling using Amber, hope someone could help me or giving me some suggestions.
Now I'm struggling simulate one peptide joining into the aggregate of other five peptides, and I need to calculate their free energy changing in this process. According to the tutorial 17, I figure out that a disang file needs to be defined. However, I have no idea how to define the distance restrain for different peptides, not for each atoms.
Someone is familiar with this? Great appreciate!
Sincerely,
Best regards,
Helen
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Received on Mon Dec 22 2014 - 13:30:02 PST
