Unix command line: echo | pdbset XYZIN old.pdb XYZOUT new.pdb
or pdbset XYZIN old.pdb XYZOUT new.pdb then Ctrl/D (or Ctrl/Z in Windows/DOS). otherwise default settings for pdbset in ccp4i. pdbset does all kinds of PDB file manipulations, including this one. Arguably changing HETATM -> ATOM should be an option, not the default, since HETATM is the correct keyword for anything except the standard amino-acids. -- Ian On 20 August 2012 16:14, Theresa Hsu <theresah...@live.com> wrote: > Dear all > > Is there any tool in CCP4 that can change all HETATM records in PDB file to > ATOM? I need the metals to be defined as ATOM for calculation of its normal > mode with elNémo. > > Thank you.
