Dear Nora,
Most likely residue names in "graphen.off" and "graphen_wat1.pdb" don't match...
Best,
MatÃas
------------------------------------
PhD.
Researcher at Biomolecular Simulations Lab.
Institut Pasteur de Montevideo | Uruguay
[
http://pasteur.uy/en/labs/biomolecular-simulations-laboratory]
[
http://www.sirahff.com]
----- Mensaje original -----
De: "Nora Kremer" <nora.kremer149.gmail.com>
Para: "AMBER Mailing List" <amber.ambermd.org>
Enviados: Lunes, 19 de Agosto 2019 5:03:12
Asunto: [AMBER] Graphene residue name Tleap
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 Fri Aug 23 2019 - 11:00:01 PDT
