Hi, All Users and Developers
Make it easy:
The command I am using in cpptraj:
----------------------------------------------------------------------
parm ../../wat_box.prmtop
reference ../../wat_box.inpcrd
trajin ../wat_box_md1.mdcrd
trajin ..wat_box_md2.mdcrd
rms md_first :1-259 reference out rms_first.agr xlabel time ylabel rmsd time 2
--------------------------------------------------------------------
It is a simple script calculating RMSD, all goes good and I can get the result with no errors. But in the script, I want change the xlabel and ylabel for "time" and "rmsd" respectively.
But the header of result goes that:
.with g0
. xaxis label "Frame"
. yaxis label ""
. legend 0.2, 0.995
. legend char size 0.60
. s0 legend "md_first"
.target G0.S0
------------------------------------------
with NO change compared to default
Then, I switch the cpptraj of version 12 to do the same thing above, the result looks like what expect
------------------------------------------
.with g0
. xaxis label "time"
. yaxis label "rmsd"
. legend 0.2, 0.995
. legend char size 0.60
. s0 legend "md_first"
.target G0.S0
---------------------------------------
After that, I re-complied amber14 with GNU (which I am using is compiled with intel), and had no difference with first
CONCLUSION:
It is just a very insignificant problem. but I want to know that is this just for me or some bugs in version14.
I didn't try other parameters in cpptraj, and NOW, I only trust cpptraj in version 12.
Hope for someone's reply!
Thank you .all
Chris
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Received on Wed Dec 10 2014 - 23:00:02 PST
