AMBER Archive (2004)

Subject: AMBER: Box of mixed solvant

From: FyD (
Date: Tue Feb 10 2004 - 22:18:42 CST

Dear Amber user,
I try to build a box of solvent composed of 2 different solvants (different percentages). Using
leap, I got prmtop & prmcrd files of a box of solvent composed of 2 different solvants. My
equilibration protocole is the following: - (i) Minimization, (ii) a MD from 100-300 K (cst vol.) and
(iii) finally a MD at 300 K (cst pres.). I have 2 questions:
-1- After step (ii), I checked the box shape : it has totally blowed up. Does it make sense ?
-2- Step (iii) stopped with the following error message: "( && but
IFBOX.eq.0 This combination is not supported". I checked the anwer by Bill Ross @0146.html
"IFBOX comes from the prmtop, 0 indicates that there is no box for the model - and the other
options indicate that a box is needed." As the prmtop file is the same in the three steps, I do
not understand why I get this message only for the 3rd step...
Thank you very much, best regards, Francois
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