MFDFF Commands

General Functions

NEW (D)

$MFDFF=$NEW
  FILENAME=<filepath>
$END

Setup a new database, requires the filepath of the database file.

OPEN (D)

$MFDFF=$OPEN
  FILENAME=<filepath>
$END

Open an existing database. The entry is the filepath of the database

CLOSE (S)

$MFDFF=$CLOSE

Close the open database.

FF_TYPE (A)

$MFDFF=$FF_TYPE
<force field type>
$END

This command sets the force field type (AMBER or TEAM) which is required for searching and downloading the database for force field.

SET_DIR (A)

$MFDFF=$SET_DIR
  <path>
$END

This command sets a directory for saving files.

ENQUIRY (A)

$MFDFF=$ENQUIRY
<filepath1.msd>
<filepath2.msd>
<filepath3.msd>
...
$END

FRAGMENT (A)

$MFDFF=$FRAGMENT
<filepath1.msd>
<filepath2.msd>
<filepath3.msd>
...
$END

SPLIT_MODEL (S)

$MFDFF=$SPLIT_MODEL

Make molecular type for currently loaded models.

FragMSD Functions

DELETE_MSD (A)

DUMP_MSD (S)

UPDATE_MSD (A)

$MFDFF=$UPDATE_MSD
<filepath1.msd>
<filepath2.msd>
<filepath3.msd>
...
$END

Upload or overwrite fragment MSD files in the database.

DOWNLOAD_MSD (A)

$MFDFF=$DOWNLOAD_MSD
<SMILES1>
<SMILES2>
<SMILES3>
...
$END

Download fragment MSD files from FragMSD table by SMILES. The save directory must be given.

FragQMD Functions

DOWNLOAD_QMD (A)

$MFDFF=$DOWNLOAD_QMD
<index1>
<index2>
<index3>
...

Download fragment QMD files by indexes. The save directory must be set.

DELETE_QMD (A)

$MFDFF=$DELETE_QMD
<index1>
<index2>
<index3>
...

DELETE fragment QMD files by indexes.

GET_QMD (A)

$MFDFF=$GET_MSD
<filepath1.msd>
<filepath2.msd>
<filepath3.msd>
...
$END

Download fragment QMD files by MSD filepaths. The QMD will be saved in the same base filename of MSD.

MolPPF Functions

UPDATE_PPF (A)

    REG_ARRAY_COMMAND("$UPDATE_PPF", QmdffUpdatePPFCommand);
    REG_ARRAY_COMMAND("$GET_PPF", QmdffGetPPFCommand);
    REG_ARRAY_COMMAND("$DELETE_PPF", QmdffDeletePPFCommand);
    REG_ARRAY_COMMAND("$OPEN_PPF", QmdffOpenPPFCommand);
    REG_ARRAY_COMMAND("$MERGE_PPF", QmdffMergePPFCommand);

DOWNLOAD_PPF (A)

$MFDFF=$DOWNLOAD_PPF
<index1>
<index2>
<index3>
...
$END

Download molecule PPF files by indexes. The save directory must be given.

GET_PPF (A)

$MFDFF=$GET_MSD
<filepath1.msd>
<filepath2.msd>
<filepath3.msd>
...
$END

Download molecule PPF files for molecules by MSD files. The force field type must be set.