please some one suggest what I am missing or I have to add box angles manually, .....
----- Forwarded Message -----
From: Jio M <jiomm.yahoo.com>
To: amber <amber.ambermd.org>
Sent: Thursday, June 28, 2012 9:16 PM
Subject: [AMBER] set box problem
Dear all,
I have used set abc box command many times but never faced this problem before.
command is: set w1 box {188 191 166}
earlier I used to get box angles 90 90 90 in inprcrd and prmtop but I am not getting it now as shown below.
my *.prmtop shows this
%FLAG BOX_DIMENSIONS
%FORMAT(5E16.8)
0.00000000E+00 1.88000000E+02 1.91000000E+02 1.66000000E+02
my *.inpcrd shows this
188.0000000 191.0000000 166.0000000 0.0000000 0.0000000 0.0000000
1) Please suggest if I am missing something. Also I am not able to get how earlier it recognised 90 90 90 angles as I just used set box (means not defined oct or cube box)
2) Or as a last resort I should modify manually the prmtop and inpcrd file like this (is this ok or something else more should be modified...)
inpcrd
188.0000000 191.0000000 166.0000000 90.0000000 90.0000000 90.0000000
prmtop
9.00000000E+01 1.88000000E+02 1.91000000E+02 1.66000000E+02
thanks,
Jiom
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Received on Fri Jun 29 2012 - 06:30:02 PDT
