AMBER Archive (2009)

Subject: RE: [AMBER] atom types in pdb files

From: Kristina Furse (Kristina.Furse.1_at_nd.edu)
Date: Mon Apr 13 2009 - 11:30:05 CDT


Looks like your "residue" doesn't have a name--see where it says "UNK" in the error message? If you name the residues (and all of the atoms...) in your pdb file so the names match the .prepin files you should be OK.

K

--
Kristina Furse
Postdoctoral Research Associate
262 Stepan Chemistry Hall
Notre Dame, IN 46556
(574)631-3904

________________________________________ From: amber-bounces_at_ambermd.org [amber-bounces_at_ambermd.org] On Behalf Of Dan Kaps [dan.kaps_at_yahoo.com] Sent: Monday, April 13, 2009 10:23 AM To: amber_at_ambermd.org Subject: [AMBER] atom types in pdb files

Hello All, I'm having trouble saving saving .prmtop and .inpcrd files in tleap after loading a .pdb file. I use the command MOL = loadpdb myfile.pdb however, when I do check MOL i get the error message: "FATAL: Atom .R<UNK 1>.A<C1 1> does not have a type. " for every atom in my .pdb file. (I also get the same error message after loading all the necessary .prepin and .frcmod files and attempting to save the .prmtop and .inpcrd files) Does anyone know what I have to do to fix this issue? There ARE two residues in this .pdb file and I have never had this problem when using a pdb with just one residue so that might have something to do with it. (I don't know much about .pdb files, my group is a bunch of physicists using amber for something other than what was intended\). Thanks, Dan

_______________________________________________ AMBER mailing list AMBER_at_ambermd.org http://lists.ambermd.org/mailman/listinfo/amber

_______________________________________________ AMBER mailing list AMBER_at_ambermd.org http://lists.ambermd.org/mailman/listinfo/amber