Problem with "Data range too large for int16"
Posted: Sat Sep 15, 2012 1:30 am
I'm new with the MSMbuilder, while I followed the tutorial of alanine dipeptide without any problem, I encounter the problem of "Data range too large for int 16" with my own testing trajectory .
My input file is a 20ns chymotrypsin(with approximately 3000 atoms for dry protein ) run using AMBER, which have been converted into XTC format using VMD.
I put the trajectory file into the following path: ./test/TRAJ00/frame0.xtc
The corresponding PDB file is in the root directory.
Then I run the following command in the terminal:
sudo ConvertDataToHDF.py -s test.pdb -i test
It gives me an error like this:
"Data range too large for int16: try removing center of mass motion, check for 'blowing up, or just use .h5 or .xtc format.'
Could anyone tell me what is the problem and how can I fix it? Is there any specific rules for the input file that I don't know?
My input file is a 20ns chymotrypsin(with approximately 3000 atoms for dry protein ) run using AMBER, which have been converted into XTC format using VMD.
I put the trajectory file into the following path: ./test/TRAJ00/frame0.xtc
The corresponding PDB file is in the root directory.
Then I run the following command in the terminal:
sudo ConvertDataToHDF.py -s test.pdb -i test
It gives me an error like this:
"Data range too large for int16: try removing center of mass motion, check for 'blowing up, or just use .h5 or .xtc format.'
Could anyone tell me what is the problem and how can I fix it? Is there any specific rules for the input file that I don't know?