If you use the script as I have suggested,
http://www.gromacs.org/pipermail/gmx-users/2006-May/021526.html
The script is designed for a gro file that does not have any
velocities written into it, ie. it looks like this:
1THR N 1 0.801 6.473 -0.310
1THR H1 2 0.760 6.476 -0.402
1THR H2 3 0.865 6.394 -0.304
If you have 3 additional columns in your .gro file, then you need to
change the script like this:
l=${#line}
m=$(expr $l - 24) # ADD THIS LINE ONLY IF VELOCITIES ARE IN YOUR .GRO
The first line is #37 I think, and the next line is the line that you
need to add. This says "Ignore the velocities"
Also, if you use TIP4p then line 30 needs to be
if [ "$count" = 4 ]; then
instead of
if [ "$count" = 3 ]; then
Likewise, use "5" if you use tip5p.
Chris.
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