Marc Charendoff wrote:
Hey all.
I'm trying to visualize a *.gro file w/VMD and am
having no luck. VMD developer says:
Have you tried it with the pdb file?
editconf -f x.gro -o y.pdb
Jochen
Hi,
Here's the only .gro file format spec I can find
presently:
http://www.gromacs.org/documentation/reference/online/gro.html
My understanding of that specification is that while
the last 6
of the 9 box vectors may be omitted, the first three
may not.
If I understand correclty, this means that files that
are
completely missing the box vectors are illegally
formatted.
Perhaps a Gromacs developer or expert could comment on
this?
John Stone
[EMAIL PROTECTED]
. . . I cut and paste three floating box vectors into
*,gro file and get nothing. What am I missing?? Is
there a specific method to generating box vectos?
e.g. file:
PRODRG COORDS
22
1AHL CAS 1 -0.052 -0.933 -0.149
1AHL CAR 2 -0.108 -0.803 -0.090
.........................................................................
1AHL C 21 0.131 0.790 0.181
1AHL O 22 0.218 0.798 0.272
5.90620 6.84510 3.05170
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--
************************************************
Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de
************************************************
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