[AMBER] upper limit of water with solvateBox

From: Ikuo KURISAKI <kurisaki.ncube.human.nagoya-u.ac.jp>
Date: Wed, 21 Mar 2018 22:06:28 +0900

Dear Ambers,


Thank you for usual support.

I have a question for upper limit of solvent number

when we use solvatebox command of tLEaP.


I tried to add > 100000 molecules to protein system, which give ca 300000

By executing "solvateBox UNIT TIP3P 54".

However, water molecules were not properly arranged in solvation box,

Where the 'box' is not rectangular, rather have convex portion on the


This problem does not appear for smaller number of water molecules, i.e.

In my case.

Amber14 and 16 were employed, but both of them show the same results.


I'm most glad if you give any advice for this point.


Best regards,



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Received on Wed Mar 21 2018 - 06:30:03 PDT
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