CCL: Atom types in xyz files
- From: "Max J Prendergast" <eneas##usal.es>
- Subject: CCL: Atom types in xyz files
- 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.