Dear Sarah,
I just ran into the same thing so I'm posting this as a very late
response to your querry.
I think that g_principal prints the transpose of the principal axes
matrix, which is the exact opposite of what one would expect.
(1) First, I define a system that is longest in Z, second longest in
Y, and shortest in X:
cne...@iram:~$ cat a.gro
a
12
1CL- CL 1 0.000 0.000 0.000
2CL- CL 2 0.000 1.000 0.000
3CL- CL 3 0.000 2.000 0.000
4CL- CL 4 1.000 0.000 0.000
5CL- CL 5 1.000 1.000 0.000
6CL- CL 6 1.000 2.000 0.000
7CL- CL 7 0.000 0.000 10.000
8CL- CL 8 0.000 1.000 10.000
9CL- CL 9 0.000 2.000 10.000
10CL- CL 10 1.000 0.000 10.000
11CL- CL 11 1.000 1.000 10.000
12CL- CL 12 1.000 2.000 10.000
50 50 50
cne...@iram:~$ cat a.top
#include "ffoplsaa.itp"
#include "ions.itp"
[ system ]
; name
grid
[ molecules ]
; name number
CL- 12
############
(2) Next I calculate the principal axes:
$ echo 0 |g_principal -f a.gro -s a.tpr >/dev/null 2>&1; cat axis1.dat
axis2.dat axis3.dat
0.0000000000 0.0000000000 0.0000000000 1.0000000000
0.0000000000 0.0000000000 1.0000000000 0.0000000000
0.0000000000 1.0000000000 0.0000000000 0.0000000000
############
(3) Finally, I rotate it by 90 deg and calculate the principal axes:
$ editconf -f a.gro -o b.gro -rotate 90 0 0 >/dev/null 2>&1; echo 0
|g_principal -f b.gro -s a.tpr >/dev/null 2>&1; cat axis1.dat
axis2.dat axis3.dat
0.0000000000 0.0000000000 0.0000000000 1.0000000000
0.0000000000 1.0000000000 0.0000000000 0.0000000000
0.0000000000 0.0000000000 1.0000000000 0.0000000000
############
(4) I use VMD to confirm that the longest axis is in Y. Thus one must
read the columns in axis1.dat as time1, X1, X2, X3 whereas one would
intuit that they read as time1, X1, Y1, Z1.
I didn't test this extensively, but if my colleague determines that I
am incorrect in what I have posted here then I will post that to this
list.
If I am correct, then it would be very useful to get some #titles in
the axisN.dat output files from g_principal.
Chris.
Dear gmx users,
I am doing several analyses (version 4.0.4) on my simulations with small
organic molecules inserting into a DMPC bilayer. Now I would like to calculate
whether the small molecule inserts into the membrane with a specific angle to
the membrane normal (or z-axis). I have used two approaches:
1) My molecule is a cyclohexene ring with two "para" substituents. I made an
index group with carbon number 3 and number 10 (in different groups) which
corresponds to the first substituent-atoms on each side of the ring. This
vector describes the shape of the molecule quite well. I then used g_bundle to
calculate the angle between this vector and the z-axis by echoing first the
C3-group and then the C10-group:
echo 0 1 | g_bundle -f xxx.xtc -s xxx.tpr -n xxx-vector.ndx -na 1 -z -ot
xxx-vector.xvg
This gives fairly reasonable results and angle distribution.
2) I also calculated the principal axis by g_principal where I echoed each
small molecule as a whole:
echo 0 | g_principal -f xxx.xtc -s xxx-1.tpr -n xxx-lim.ndx -a1
xxx-principal.dat -a2 xxx-axis2.dat -a3 xxx-axis3.dat
To get the angle between the principal axis and the z-axis one takes the arcos
the the z-component. This created quite a different and very broad angle
distribution.
This puzzled me very much since the difference between the C3-C10 vector and
the principal axis should not be that great.
I then used a small python program to calculate the principal axis of my
molecule and the result was again quite different than from
g_principal. I have
tried to rotate each of my substituent groups by 120 degrees (creating 9
different conformations) and then calculate the difference in the principal
axis but this creates only a deviation of max. 16-17 degrees not at all
accounting for the very different angle distributions seen. I have not
included
numbers but I can do so along with the python code. I would like to ask if
anyone can see any obvious mistakes or know of something special to be
aware of
when using g_principal?
Thank you,
Sarah
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