Dear all,
I repeat to do "Nmode calculation" for ras-raf.(
http://ambermd.org/tutorials/advanced/tutorial3/py_script/section1.htm). But I face the problem:
when I run "$AMBERHOME/exe/MMPBSA.py -O -i mmpbsa.in -o FINAL_RESULTS_MMPBSA.dat -sp ras-raf_solvated.prmtop -cp ras-raf.prmtop -rp ras.prmtop -lp raf.prmtop -y *.mdcrd",
then the err shows:
"Error: ptraj is needed for MMPBSA
NOTE: All files have been retained for debugging purposes. Type MMPBSA.py --clean to erase these files."
But I have parpare all the file (contain *.mdcrd) for the Nmode calculation.
what is wrong with it? How do i solve it ?
javacfish
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Received on Thu Feb 25 2010 - 07:30:02 PST
