Hi everyone,
I'm trying to run a simulation on a sheet of graphene with water. I want to
get the .rst7 and .prmtop files from tleap using the Gaff2 forcefield. I
also created a frcmod.graphene file using antechamber.
However, I don't know what the residue name of graphene is. That is why I
always get the following error:
FATAL: Atom .R<C 1>.A<ca 1> does not have a type.
FATAL: Atom .R<C 1>.A<c1 2> does not have a type.
I attached the pdb file I'm using and the input file for tleap.
I've looked in the Amber mailing list and in different publications, but I
can't find a solution.
Hopefully someone can help me out.
Thank you and greetings
Nora
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Received on Mon Aug 19 2019 - 01:30:02 PDT
