> Dear Marco
when you created the prmtop file for graphene and for ligand did you upload a lib files?
Why don't you upload the two lib files also when you combine them to form the complex?
In my experience the one-to-one correspondence is encoded in the lib files.
Moreover you use gaff and then maybe you have to upload also gaff before to form the complex.
source leaprc.ff99SB
source leaprc.gaff
Ciao
Jacopo
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Received on Mon Oct 29 2012 - 06:00:05 PDT
