diff --git a/doc/src/Section_tools.txt b/doc/src/Section_tools.txt index 9a1968762a..677d5f97a8 100644 --- a/doc/src/Section_tools.txt +++ b/doc/src/Section_tools.txt @@ -111,14 +111,21 @@ back-and-forth between the CHARMM MD code and LAMMPS. They are intended to make it easy to use CHARMM as a builder and as a post-processor for LAMMPS. Using charmm2lammps.pl, you can convert a PDB file with associated CHARMM info, including CHARMM force field -data, into its LAMMPS equivalent. Using lammps2pdb.pl you can convert -LAMMPS atom dumps into PDB files. +data, into its LAMMPS equivalent. Support for the CMAP correction of +CHARMM22 and later is available as an option. This tool can also add +solvent water molecules and Na+ or Cl- ions to the system. +Using lammps2pdb.pl you can convert LAMMPS atom dumps into PDB files. See the README file in the ch2lmp sub-directory for more information. These tools were created by Pieter in't Veld (pjintve at sandia.gov) and Paul Crozier (pscrozi at sandia.gov) at Sandia. +CMAP support added and tested by Xiaohu Hu (hux2 at ornl.gov) and +Robert A. Latour (latourr at clemson.edu), David Hyde-Volpe, and +Tigran Abramyan, (Clemson University) and +Chris Lorenz (chris.lorenz at kcl.ac.uk), King's College London. + :line chain tool :h4,link(chain) diff --git a/tools/ch2lmp/main_manual b/tools/ch2lmp/main_manual deleted file mode 100644 index f8a02454c2..0000000000 --- a/tools/ch2lmp/main_manual +++ /dev/null @@ -1,12 +0,0 @@ -The charmm2lmp sub-directory contains tools for converting files back-and-forth between -the CHARMM MD code and LAMMPS. - -The charmm2lammps.pl perl script converts CHARMM input files into LAMMPS input. -The lammps2pdb.pl perl script converts LAMMPS dump files into a pdb series file. -The mkpdb.f fortran 90 code also converts LAMMPS dump files into PDB files, and the -mkdcd.f tool converts LAMMPS dump files into CHARMM *.dcd trajectory files that can -be read-in to CHARMM for analysis. See the README file in the charmm2lmp sub-directory -for more information. - -These tools were written by Pieter J. in 't Veld (pjintve@sandia.gov) and Paul Crozier -(pscrozi@sandia.gov) at Sandia. \ No newline at end of file