Révision | cb6ecc3c8bfaee592b31e6511a6900d8a46f7c8a (tree) |
---|---|
l'heure | 2014-01-05 19:11:19 |
Auteur | Mikiya Fujii <mikiya.fujii@gmai...> |
Commiter | Mikiya Fujii |
Bugs of grammar in README are fixed.
git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1615 1136aad2-a195-0410-b898-f5ea1d11b9d8
@@ -276,12 +276,14 @@ HOW TO WRITE INPUT: | ||
276 | 276 | SCF_END |
277 | 277 | |
278 | 278 | <GEOMETRY> |
279 | - To set geometry of the system calculated by MolDS should be written in geometry-directive. | |
279 | + To set geometry(configurtion) of a system calculated by MolDS, | |
280 | + the configuration should be written in geometry-directive. | |
280 | 281 | Each line inside the geometry-directive indicates each atom of the system. |
281 | 282 | Namely, each line should containe one character and three doubles. |
282 | 283 | The character indicates atomtype and three doubles indicate the cartesian coordinates of |
283 | 284 | each atom in angstrom unit. |
284 | 285 | |
286 | + E.g. | |
285 | 287 | GEOMETRY |
286 | 288 | C -0.1000 0.1000 0.0000 |
287 | 289 | C 1.6938 0.0000 -0.1000 |