![]() ![]() then it does the conversion (Bohr->Ångström or the reverse). false.)Īnd a convention flag (convert=.true. You can also specify the unit (bohr=.true. (prog='g92', 'monst', 'ampac', 'gamess', 'exthuc' and 'molpro') in the namelist. You need to specify the number of atoms "nb=?" and the format of xyz with a program name $fini end of the data file (compulsory).$eplt write cartesian coordinates for molplt.$eras write cartesian coordinates for rasmol.$emol write cartesian coordinates for molecule.$xmol write cartesian coordinates for xmol.$e_3d write cartesian coordinates for chem3d.$cart write cartesian coordinates without specific format.$fiop end of the sub commands (compulsory).$fic2 add a dummy atom, between 2 atoms.$biss add a dummy atom, bisector of "3 atoms".$fict add a dummy atom, like in a zmatrix.$proj add a dummy atom, projection of a vector on a plan (5 atoms).$prod add a dummy atom, vector product of "3 atoms".$dihe calculate a dihedral angle (4 atoms).$angl calculate a valence angle (3 atoms).$oper (operation) beginning of a sub commands list (compulsory if you're using commands in the following list).$puri orient the coordinates such the 2 first atoms are on the z-axis.The last one ($fini) is use to specify the end of the file. With $eras, it's write the same geometry in xyz for rasmol. With the first namelist ($lect), the program reads the number of atoms (na)Īnd the format of the cartesian coordinates (prog='molpro'). Which correspond to a command and then it does it. The program reads "namelist" (here, only 4 letters of a word -French-) (sorry it can't make coffee, maybe the next version). But also, it can alsoĬalculate distances, angles, zmatrix, adds dummy atoms. Cart Cart here a much better manual in french Cartīasically, this program converts geometries from one program to another one (like Babel). ![]()
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