Re: [AMBER] Selecting number of waters in tleap

From: Matias Machado <>
Date: Fri, 17 May 2019 11:19:02 -0300 (UYT)

Dear Elena,

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...



Researcher at Biomolecular Simulations Lab.
Institut Pasteur de Montevideo | Uruguay

----- Mensaje original -----
De: "Elena Gomez" <>
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.

Thank you.

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