AMBER Archive (2003)

Subject: tleap in large systems

From: GUILLERMINA L ESTIU (gle10_at_psu.edu)
Date: Wed Mar 26 2003 - 10:36:11 CST

Hi,
I am using amber6. I am dealing with a large system that has 47000 residues
(water box included)
When using tleap the top and crd files are not built properly.
Tleap does not complain, but when trying to use them in the minimization
(sander) I got a message FATAL: NATOM mismatch in coord and topology files
Looking at the top and crd files the NATOM are the same.
Anyone has gone through a similar problem?
Thanks
Guille
Dr Guillermina Estiu
Chemistry Department
Pennsylvania State University
PA 16802