diff --git a/tools/ch2lmp/README b/tools/ch2lmp/README index 4b950b59d4..1544a89ef4 100644 --- a/tools/ch2lmp/README +++ b/tools/ch2lmp/README @@ -8,7 +8,7 @@ lammps2pdb.pl you can convert LAMMPS atom dumps into pdb files. In this directory, you should find: 1) A perl script called "charmm2lammps.pl" 2) A perl script called "lammps2pdb.pl" -3) An "example" folder containing an example of how to use these tools. +3) Two folders containing examples of how to use these tools. 4) An "other" folder containing other potentially useful tools. In addition, you will need to provide the following input for @@ -51,15 +51,16 @@ biomolecule and convert it into LAMMPS input, and then create a *.pdb trajectory from the LAMMPS output. 1) Get the pdb file you want to model. http://www.rcsb.org/pdb/ For -this example, we will use 1ac7.pdb +this examples, we will use either 1ac7.pdb or 1gb1.pdb 2) If there are multiple models in the pdb file, choose the one you want and delete the others. Save the pared-down file as 1ac7_pared.pdb 3) Download the charmm FF files and choose the one you want from the -tarball. We will use all27_na for this example. -http://www.pharmacy.umaryland.edu/faculty/amackere/force_fields.htm -toppar_c31b1.tar.gz +tarball. We will use all27_na for 1AC7 and all36_prot for 1GB1. The +required files for the example are included in their folders. You can +download complete CHARMM force field packages from: +http://mackerell.umaryland.edu/charmm_ff.shtml 4) Create a *.pgn file for use with psfgen (you will need to have VMD installed, http://www.ks.uiuc.edu/Research/vmd/ ). This is the hardest @@ -84,20 +85,25 @@ writepdb 1ac7.pdb writepsf charmm 1ac7.psf exit -5) Type "vmd -e 1ac7.pgn" to build the 1ac7.psf file, and the new +For 1GB1 the corresponding 1gb1.psf file has been created with CHARMM-GUI, +http://www.charmm-gui.org + +5) Type "vmd -dispdev none -e 1ac7.pgn" to build the 1ac7.psf file, and the new 1ac7.pdb file. 6) Run charmm2lammps.pl by typing: -"perl charmm2lammps.pl all27_na 1ac7 -border=1 -pdb_ctrl -water -ions" +"perl charmm2lammps.pl all27_na 1ac7 -border=2.0 -pdb_ctrl -water -ions" +or +"perl charmm2lammps.pl all36_prot 1gb1 -border=2.0 -cmap=36 -water -ions" -7) Run lammps by typing: "lmp_mpi -in 1ac7.in" +7) Run lammps by typing: "lmp_mpi -in 1ac7.in" or "lmp_mpi -in 1gb1.in" 8) Run lammps2pdb.pl by typing: "perl lammps2pdb.pl 1ac7" ** Additional notes: The charmm2lammps.pl script takes the pdb and psf files for the 1ac7 -molecule and converts them into LAMMPS format. The -water option +or 1gb1 molecules and converts them into LAMMPS format. The -water option embeds the molecule in water on a crystal lattice. The -border option includes a layer of water surrounding the minimum dimensions of the molecule. The -pdb_ctrl option produces the 1ac7_ctrl.pdb file that @@ -107,22 +113,22 @@ after the # sign is a comment) for user convenience in tracking atom types etc. according to CHARMM nomenclature. If this is not desired, the -nohints option can be used to turn off this function. -The example molecule provided above (i.e., 1ac7) is a DNA fragment. -If instead, a peptide longer than 2 amino acid residues or a protein -is to be modeled, the '-cmap' option should be used. This will add a -section at the end of the data file with the heading of 'CMAP' that +The provided 1ac7 example molecule is a DNA fragment. For peptides +longer than 2 amino acid residues or a protein is to be modeled, +e.g. the 1gb1 binding domain of a protein, the '-cmap' option should +be used. This will add CMAP section at the end of the data file that will contain cmap crossterm corrections for the phi-psi dihedrals for the amino acid residues. You will then need to also copy the appropriate file for the cmap crossterms into your directory and be sure that you are using the appropriate cmap crossterms that go with the respective version of the charmm force field that is being used -(e.g, cmap22.data or cmap36.data). This is necessary to account for -the fact that the CHARMM group has provided updated cmap correction +(e.g, charmm22.cmap or charmm36.cmap). This is necessary to account +for the fact that the CHARMM group has provided updated cmap correction terms for use with the c36 and more recent version of the charmm -protein force field. Copies of cmap22.data and cmap36.data are -provided in the tools/ch2lmp directory. +protein force field. Copies of charmm22.cmap and charmm36.cmap are +provided in the potentials directory. -The default timestep in the LAMMPS *.in file is set to 0.5 fs, which +The default timestep in the LAMMPS *.in file is set to 1.0 fs, which can typically be increased to 2 fs after equilibration if the bonds involving H are constrained via shake. Also, after equilibration, the delay on neigh_modify can probably increased to 5 or so to improve