Re: [AMBER] Graphene residue name Tleap

From: Matias Machado <>
Date: Fri, 23 Aug 2019 14:57:33 -0300 (UYT)

Dear Nora,

Most likely residue names in "" and "graphen_wat1.pdb" don't match...



Researcher at Biomolecular Simulations Lab.
Institut Pasteur de Montevideo | Uruguay

----- Mensaje original -----
De: "Nora Kremer" <>
Para: "AMBER Mailing List" <>
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

AMBER mailing list

AMBER mailing list
Received on Fri Aug 23 2019 - 11:00:01 PDT
Custom Search