Cerius2 Builders

B       Files

The file format described in this appendix is for .ris files written by the Cerius²·Conformers (see Cerius² Conformational Search and Analysis, published separately by MSI) and Amorphous Builder modules.

State table (.ris) file

The state table file format consists of the following sections (in this order):

• Header information--A VERSION record followed by optional COMMENT records.

• Torsion entry information--The following set of records is included for each torsion entry:

Label and build method--LABEL and TYPE records (in that order).

RIS information (uncoupled)--NSTATES, COUPLED, and STATE records (in that order). These records are included only if one of the RIS build methods is used and the torsion is not coupled.

RIS information (coupled)--NSTATES, COUPLED, NPRESTATES, PRESTATE, and STATE records (in that order). These records are included only if one of the RIS build methods is used and the torsion is coupled.

• End-of-file record (END).

Each record begins with a left-justified keyword consisting of ten characters (the letters specified in this appendix, plus trailing spaces).

RIS file format

Keyword	Format	Value	Description
VERSION	(2A10)	string	Version number (currently RIS.0.1).
COMMENT1	(A10,A70)	string	Remarks on the state table file (optional).

1 Up to 5 comment lines can be entered when saving the state table with the Amorphous Builder; one COMMENT record is produced for each line entered. However, more lines can be added by editing the file with a text editor later.

Torsion entry: Label and build method

Keyword	Format	Value	Description
LABEL	(2A10)	string	Torsion name.
TYPE	(2A10)	RANDOM, RIS ENERGY, RIS RATIO, or IGNORED	Torsion rotation method during build.

Torsion entry: Uncoupled RIS information

These records are included only if a RIS build method is used (TYPE RIS ENERGY or TYPE RIS RATIO) and the torsion is not coupled (COUPLED NO).

Keyword	Format	Value	Description
NSTATES	(A10,I3)	integer	Number of states (maximum 15).
COUPLED	(2A10)	NO	(YES if torsion is coupled) NO if not coupled.
STATE1	(A10,3F8.3)	3 reals	Angle, tolerance, and value. Values are energies in kcal mol-1 for TYPE RIS ENERGY or population ratios for TYPE RIS RATIO.

1 A STATE record should be included for each isomeric state. The number of states is specified by NSTATES.

Torsion entry: Coupled RIS information

These records are included only if using an RIS build method (TYPE RIS ENERGY or TYPE RIS RATIO) and the torsion is coupled (COUPLED YES).

Keyword	Format	Value	Description
NSTATES	(A10,I3)	integer	Number of states (maximum 15).
COUPLED	(2A10)	YES	YES if torsion is coupled (NO if not coupled).
NPRESTATES	(A10,I3)	integer	Number of preceding states p (maximum 6).
PRESTATE	(A10,16X,6F8.3)	p reals	Angles for the preceding torsion.
STATE1	(A10,8F8.3)	(p + 2) reals	Angle, tolerance, and NPRESTATES values. Values are energies in kcal mol-1 for TYPE RIS ENERGY or population ratios for TYPE RIS RATIO.

1 A STATE record should be included for each isomeric state. The number of states is specified by NSTATES.

End-of-file record

Keyword	Format	Description
END	(A10)	End-of-file marker.

Example file

VERSION   RIS.0.1 
COMMENT   There was a ship, quoth he.

LABEL     t1 
TYPE      RIS ENERGY
NSTATES     3
COUPLED   NO 
STATE       60.000  20.000   1.000
STATE      180.000  20.000   0.000
STATE      300.000  20.000   1.000

LABEL     t2 
TYPE      RIS ENERGY
NSTATES     3
COUPLED   YES 
NPRESTATES  3
PRESTATE                    60.000 180.000 300.000
STATE       60.000  20.000   1.000   1.000  99.000
STATE      180.000  20.000   0.000   0.000   0.000
STATE      300.000  20.000  99.000   1.000   1.000

LABEL     t3 
TYPE      RIS RATIO 
NSTATES     3
COUPLED   NO 
STATE       60.000  20.000   1.000
STATE      180.000  20.000   5.000
STATE      300.000  20.000   1.000

LABEL     t4 
TYPE      RIS RATIO 
NSTATES     3
COUPLED   YES 
NPRESTATES  3
PRESTATE                    60.000 180.000 300.000
STATE       60.000  20.000   1.000   1.000   0.000
STATE      180.000  20.000   5.000   5.000   5.000
STATE      300.000  20.000   0.000   1.000   1.000

LABEL     t5 
TYPE      RANDOM 

LABEL     t6 
TYPE      IGNORED 
...
END