Professor,
I want to know how I can calculate rmsd for different residue ranges via amber cpptraj.
The following is my input file:
parm rec_avg.pdb
trajin rec_avg.pdb
parm com_avg.pdb
trajin com_avg.pdb
rms rmsd1 :
24-39.CA,C,N,O :24-39,55-69,
94-102.CA,C,N,O out rmsd_global.dat
The reference pdb is the second file,com...
There are always errors:
Warning: Number of atoms in target mask (64) does not equal number of atoms in reference mask (160).
Warning: Setup incomplete for [rms]: Skipping
Warning: Set 'rmsd1' contains no data.
Warning: File 'rmsd_global_1C.dat' has no sets containing data.
百毒不侵√
3121063212.qq.com
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Received on Mon Dec 09 2024 - 20:30:02 PST
