Example of a Session Log

The command “writepsf” prints a simple session log as “REMARKS” at the beginning of the PSF file. The log contains information about applied patches and used topology files which not stored in the standard records of PSF files. These informations are also available after a PSF file was read by command “readpsf”. Here'a a simple axample:

PSF

       1 !NTITLE
 REMARKS original generated structure x-plor psf file
 REMARKS 4 patches were applied to the molecule.
 REMARKS topology 1LOV_autopsf-temp.top
 REMARKS segment P1 { first NTER; last CTER; auto angles dihedrals }
 REMARKS segment O1 { first NONE; last NONE; auto none  }
 REMARKS segment W1 { first NONE; last NONE; auto none  }
 REMARKS defaultpatch NTER P1:1
 REMARKS defaultpatch CTER P1:104
 REMARKS patch DISU P1:10  P1:2
 REMARKS patch DISU P1:103  P1:6

    1704 !NATOM
       1 P1   1    ALA  N    NH3   -0.300000       14.0070           0
...

All patches that were applied explicitely using the “patch” command are listed following the keyword “patch”, but the patches that result from default patching like the first and last patches of a segment are marked as “defaultpatch”. Further the segment based patching rules are listed along with the angle/dihedral autogeneration rules.