! Fill and setup the internal coordinate tables ! Read in the crd format input file into the COOR array OPEN READ CARD UNIT 2 NAME "/home/csw34/svn/CHARMM31/toppar/param19_eef1_perm.inp" OPEN READ CARD UNIT 1 NAME "/home/csw34/svn/CHARMM31/toppar/toph19_eef1_perm.inp" ! Read standard topology and parameter files The different parts of the input file are described in more detail on the CHARMM page. The advantage of using CHARMM for this is that you know the output structure will be readable by CHARMM!Īs an example, here is a CHARMM input file which will convert a set of cooridinates in CARD (crd) format into a pdb.
Another way of doing it is using CHARMM to read in your structure in one format and then specifying that you would like to save it in a different format.
There is more info on the conversion between different data file formats page. You can actually convert between '.xyz', '.pdb' and '.crd' formats using awk and other shell commands.
0 kommentar(er)
