Dear Amber users,
I have come across the following warning message while calculating the rms
deviations using ptraj:
The input I am using is the following:
trajin md1.crd
trajin md2.crd
trajin md3.crd
trajin md4.crd
trajin md5.crd
reference min1.pdb
rms reference out rmsd_all.dat :1-299.CA
while processing the data, on the screen the following message appeared:
WARNING in readAmberTrajectory(): fsetpos() failed on when looking for box
coordinates!
This is the case only if I include the trajin md5.crd file. With the first
four crd files it went well. Also I noticed that, the file sizes of all
first four crd files are the same (229296 blocks) where as the 5th one is
having 232128 blocks despite of the fact that all the crd files are having
the same 250 ps information.
The out file is having the folliwng:
Processing AMBER trajectory file md4.crd
Set 1 .................................................
Set 50 .................................................
Set 100 .................................................
Set 150 .................................................
Set 200 .................................................
Set 250
Processing AMBER trajectory file md5.crd
PTRAJ: Successfully read in 1000 sets and processed 1000 sets.
Dumping accumulated results (if any)
PTRAJ RMS: dumping RMSd vs time data
Can clearly find something wrong with the md5.crd file.
The data file its generating looks like this:
995.00 1.23954
996.00 1.21150
997.00 1.22010
998.00 1.20672
999.00 1.20813
1000.00 1.24189
1001.00 0.00000
1002.00 0.00000
1003.00 0.00000
1004.00 0.00000
1005.00 0.00000
1006.00 0.00000
1007.00 0.00000
1008.00 0.00000
Part of it I have given here. Upto 1000, it is the information about the
first 4 crd files. From 1001 to 1250 it is displaying only zeros.
Can any one help me in looking at these details more carefully.
Thanks and Regards,
Ram.
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Received on Sun Feb 10 2008 - 06:07:25 PST
