From owner-chemistry@ccl.net Sat Feb 18 04:55:00 2012
From: "Max J Prendergast eneas\a/usal.es" <owner-chemistry{:}server.ccl.net>
To: CCL
Subject: CCL: Atom types in xyz files
Message-Id: <-46328-120218045251-2379-8p3/62L4ZFLtKBdTWfs0pA{:}server.ccl.net>
X-Original-From: "Max J  Prendergast" <eneas##usal.es>
Date: Sat, 18 Feb 2012 04:52:50 -0500


Sent to CCL by: "Max J  Prendergast" [eneas]_[usal.es]
Hi everybody,

Im new using TINKER and im not able to run a single conformational search with OPLS-AA. Later, i realized it was necessary to use xyz files containing additional columns with the atom types of the force field employed. 

Is there any software (GUI) where i can draw the molecule and then save directly to xyz with the appropiate atom types with different force fields (OPLS-AA, AMBER, MMFFs)?

Im working with peptides, so its very important to find a simple way to perform that.

Thanks a lot.