Hi guys,
What seems simple seems to be causing alot of issues with my system being
able to run. Theres a few issues, so I'll list them as they have appeared:
(please note, before running, I convert my file names to the required
'table_a1.xvg' etc)
(1) I have my angle file in radians, and need to convert to degrees. What I
do is run a simple awk script to convert, but both give me issues
*awk -v scale='180/3.1415' '/^[^@#]/{print $1*scale,$2,$3}' <
angle_str_1_new.xvg > angle_str_1_new2.xvg*
This appears to take my radians scale (0 to pi), and yet the degrees come
out as 0 - 500 (needs to be within 0 and 180).
*awk '{print $1*57.2957795,$2,$3}' < angle_str_1_new.xvg >
angle_str_1_new2.xvg*
so I ran this simpler command, and it gives me the main curve within 0 and
180 degrees, which is great, however, when I then attempt my mdrun, it
spits out an error of the X values (the degree column), not being equally
spaced, and I'm not sure how to stop this when converting over from radians
(or if anyone else got around this issue?)
(2) For the second awk script above, which gave me the potential within the
correct range, I then edited the file to be only with 0 and 180 (simply
deleting anything over 180), and i get the following error(s) when
attempting to run:
Having edited the file to go from only 0 to 180, with the very last line of
my file having exactly '180', I get an error saying the values should go
from 0 to 180, not 0 to 179.998 (even though my file goes to 180?)
I then edited the file to include some values in the higher 180.XXX range,
and then get the error:
The angles in file table_a1.xvg should go from 0.000000 to 180.000000
instead of 0.000000 to 0.000000
So I think I may be doing something incorrect on a very simple task! Anyone
else have these issues above, and no how to solve it?
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