| Test files for cpptraj IDE | |
| ========================== | |
| System : 10-residue polyalanine alpha-helix | |
| Atoms : 50 atoms (10 residues x 5 backbone atoms: N, CA, C, O, CB) | |
| Frames : 200 | |
| Files | |
| ----- | |
| test_topology.pdb — single-frame PDB, use as topology (parm) | |
| test_trajectory.pdb — multi-MODEL PDB, use as trajectory (trajin) | |
| Example cpptraj script | |
| ---------------------- | |
| parm test_topology.pdb | |
| trajin test_trajectory.pdb | |
| autoimage | |
| rmsd backbone @CA,C,N,O first out rmsd.dat | |
| atomicfluct rmsf @CA byres out rmsf.dat | |
| radgyr rg @CA mass out rg.dat | |
| hbond hbonds out hbond.dat avgout hbond_avg.dat | |
| secstruct ss out secstruct.dat sumout secstruct_sum.dat | |
| go | |