INFRASTRUCTURE

MAPS architecture allows fast development and deployment of new and extension of existing functionality.

FILE FORMATS THAT CAN BE IMPORTED IN MAPS:

  • Output Files Of Supported Engines In MAPS: Abinit (*.out), MNDO (*.out), MOPAC (*.out), NWChem (*.log), Quantum Espresso (*.out), TSL (*.log), Turbomole (control, coord), VASP (OUTCAR, POSCAR, CONTCAR), Chameleon (*.out), LAMMPS-ATOMISTIC (*.log), LAMMPS-DPD (*.log),
    NAMD (*.out), Towhee (*.log).
  • Additional Output File Formats: Dmol3 (*.outmol), GULP
    (*.out), Gamess (*.log), Gaussian (*.log), HyperChem (*.hin), InsightII archive les (*.arc), Vamp les (*.out) and MS DPD (*.mtd).
  • Structural Data Formats: Crystallographic Information les (*.cif), InsightII crystalographic les (*.xtl), PDB les (*.pdb), PQS (*.*), XYZ (*.xyz), Mol (*.mol, *.MOL, *.sdf) and MML (*.mml).

FILE FORMATS THAT CAN BE EXPORTED BY MAPS:

  • Structural Data Formats: 2D SVG (*.svg), Crystallographic Information les (*.cif), InsightII archive les (*.arc), InsightII les (*.car), MML (*.mml), MOL (*.mol), PDB (*.pdb), SMILES (*.smi). XTL (*.xtl), XYZ (*.xyz).
  • Media Formats: Encapsulated Postrscript les (*.eps), Postable Document les (*.pdf), Postscript les (*.ps), ico (*.ico), BMP (*.bmp), JPEG (*.jpeg), JPG (*.jpg), PPM (*.ppm), TIF (*.tif), TIFF (*.ti ), XBM (*.xbm), XPM (*.xpm), Video les: Flash (*.swf), MPEG2 (*.mpg), MPEG4 (*.mp4) and Win- dows (*.wmv).

JOBMANAGER AND JOBMONITOR

Creates secure connections to remote machine and shows the sta- tus of all pending or running simulations in terms of time elapsed, percent complete and disk usage. At any point you can load inter- mediate results or stop a job.

FORCE-FIELD EDITOR

MAPS users can inspect and modify any parameters associated with an atomistic, coarse-grain or mesoscale Force-Field. ese changes can be tested on target models before saving.

GRAPHS, VISUALIZATION AND PROPERTY INSPECTION

Different display styles, coloring schemes and selection tools are available. Modify drawing quality, projection options, graph attri- bute including fonts and coloring options. Visualize the properties of the projects, models, experiments or atom within a table.

WORKFLOW & PYTHON SCRIPTING

Every part of MAPS can be extended, whether by simply adding les to appropriate folders (Force-Fields) or via scripting. Scripting can automate user access to builders, simulation engines and QSAR models resulting in charts or tables which are easily exported.