There is no way to do it with tleap... use cppptraj instead... check on the command "strip", you will then have to save the updated coord and topology...
Best,
MatÃas
------------------------------------
PhD.
Researcher at Biomolecular Simulations Lab.
Institut Pasteur de Montevideo | Uruguay
[pasteur.uy/en/labs/biomolecular-simulations-laboratory/]
[http://www.sirahff.com]
----- Mensaje original -----
De: "Elena Gomez" <elengr93.hotmail.com>
Para: amber.ambermd.org
Enviados: Viernes, 17 de Mayo 2019 5:09:35
Asunto: [AMBER] Selecting number of waters in tleap
Hello Amber Users:
I'm trying to do a targeted molecular dynamics but i'm having several difficuties. When i run my scripts an error appears: NATOM mismatch in coord and topology files. I fuigured out this happens because of the number of waters but, how can I "select" in tleap the number of waters with which I want to solvate the systems? I wouldn't want to remove them manually because there are 1317 water residues of difference between the systems.
