Hello,
I'm having some problems with parmed.py. I used the setBond command to change the length and force constant of a certain bond, and then saved the resulting prmtop. However, parmed.py didn't just change the bond, but also modified the exclusion list in a way that makes the prmtop unusable and not working. I don't understand how changing the parameters of a bond should affect the exclusion list. Why is it doing this? Is there a workaround?
Kind regards
Pietro
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Received on Tue Dec 03 2013 - 10:00:03 PST
