New pages
- 13:55, 20 July 2017 Points (hist) [1,173 bytes] Miguel Caro (talk | contribs) (Created page with "The <code>points</code> keyword is a '''required''' keyword in the <code>input</code> file. It takes 1 argument, the number of MD snapshots to be read from the trajector...")
- 13:48, 20 July 2017 Tau (hist) [703 bytes] Miguel Caro (talk | contribs) (Created page with "The <code>tau</code> keyword is a '''required''' keyword in the <code>input</code> file. It takes 1 argument, the duration of the dynamics in '''ps'''. Example: tau = 20...")
- 13:45, 20 July 2017 Temperature (hist) [546 bytes] Miguel Caro (talk | contribs) (Created page with "The <code>temperature</code> keyword is a '''required''' keyword in the <code>input</code> file. It takes 1 argument, the system temperature in '''K'''. Example: tempera...")
- 15:43, 19 July 2017 Format (hist) [1,053 bytes] Miguel Caro (talk | contribs) (Created page with "The <code>format</code> '''keyword''' determines the extension and format of the trajectory file to be read by DoSPT. === Summary === {| class="wikitable" |+ Summary for...")
- 15:31, 19 July 2017 Input file (hist) [1,285 bytes] Miguel Caro (talk | contribs) (Created page with "The <code>input</code> file contains most of the options and important settings that are required to run a DoSPT calculation. It also contains optional settings about things l...")
- 12:24, 19 July 2017 Masses file (hist) [919 bytes] Miguel Caro (talk | contribs) (Created page with "The <code>masses</code> file contains all the correspondences between atomic labels or names, as given in the trajectory file, and the mass of those atoms. The units are a...")
- 12:12, 19 July 2017 Supergroups file (hist) [1,104 bytes] Miguel Caro (talk | contribs) (Created page with "The <code>supergroups</code> file contains information on how which groups belong to the same thermodynamic component. For instance, in a water+methanol mixture all the water...")
- 19:44, 18 July 2017 Cell (hist) [1,107 bytes] Miguel Caro (talk | contribs) (Created page with "The <code>cell</code> keyword is a '''required''' keyword in the <code>input</file>. It takes 3 arguments, respectively the moduli of the 3 lattice vectors of an orthorhom...")
- 17:44, 17 July 2017 Groups file (hist) [2,182 bytes] Miguel Caro (talk | contribs) (Created page with "The <code>groups</code> file contains information about how atoms should be grouped together. The concept of "group" in DoSPT is related to the concept of molecule in chemistr...")
- 13:28, 17 July 2017 Sample traj.xyz (hist) [1,009 bytes] Miguel Caro (talk | contribs) (Created page with "A "traj.xyz" trajectory file should adhere to the following convention: Number_of_atoms Name_or_comment Atom_name_1 posx posy posz Atom_name_2 posx posy posz ......")
- 13:15, 17 July 2017 Sample traj.gro (hist) [2,034 bytes] Miguel Caro (talk | contribs) (Created page with "A "traj.gro" trajectory file should adhere to the following convention: Name_or_comment Number_of_atoms Molecule_name_1 Atom_name_1 Atom_number_1 posx posy posz...")
- 13:04, 17 July 2017 Trajectory file (hist) [2,562 bytes] Miguel Caro (talk | contribs) (Created page with "The trajectory file contains the most important input information to carry out a DoSPT calculation: atomic positions and velocities. Ideally, the trajectory file will contain...")
- 12:17, 17 July 2017 Wishlist (hist) [1,351 bytes] Miguel Caro (talk | contribs) (Created page with "This is a wishlist for feature and functionalities that we would like DoSPT to have. {| class="wikitable" |+ DoSPT wishlist ! style="text-align:left;"| Number ! style="text-a...") originally created as "Whishlist"
- 08:38, 3 June 2017 Bugs and issues of DoSPT-0.1 (hist) [645 bytes] Miguel Caro (talk | contribs) (Created page with "This is a list of know bugs and issues with DoSPT-0.1 {| class="wikitable" |+ Bugs and issues of DoSPT version 0.1 ! style="text-align:left;"| Number ! style="text-align:left...")
