[AMBER] Selecting number of waters in tleap

From: Elena Gomez <elengr93.hotmail.com>
Date: Fri, 17 May 2019 08:09:35 +0000

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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Received on Fri May 17 2019 - 01:30:03 PDT