dps modifyres

Apply residue modifications consistently to an ITP topology and PDB structure.

Synopsis and options

usage: dps modifyres [-h] -ip FILE -if FILE -op FILE -of FILE
                     [-ff {CALVADOS2,HPS,HPSRNA,HPST,MPiPi,MPiPi_PTM}] -m MODIFICATIONS
                     [MODIFICATIONS ...]

Apply residue modifications consistently to an ITP topology and PDB structure.

Input:
  -ip FILE, --input-topology FILE
                        Input topology file (.itp). (required)
  -if FILE, --input-structure FILE
                        Input structure file (.pdb). (required)

Output:
  -op FILE, --output-topology FILE
                        Output modified topology file (.itp); the extension is added if omitted.
                        (required)
  -of FILE, --output-structure FILE
                        Output modified structure file (.pdb); the extension is added if omitted.
                        (required)

Parameters:
  -h, --help            Show this help message and exit.
  -ff {CALVADOS2,HPS,HPSRNA,HPST,MPiPi,MPiPi_PTM}, --forcefield {CALVADOS2,HPS,HPSRNA,HPST,MPiPi,MPiPi_PTM}
                        Force field to use; if omitted, prompt interactively. (default: None)
  -m MODIFICATIONS [MODIFICATIONS ...], --modifications MODIFICATIONS [MODIFICATIONS ...]
                        Residue modifications in ORIGINAL+NUMBER+MODIFIED form, for example
                        S129SMP. (required)

Examples:
  dps modifyres -ip chain.itp -if chain.pdb -op modified.itp -of modified.pdb -m S129SMP

Note

This page is generated from the DROPPS 1.0 argument parser. Run dps modifyres -h in the installed environment for the same reference at the command line.