29.1.8 emap — Backbone Maps and Proline Constructors

The construction of the backbone energy maps and the proline constructors is performed by a number of programs and user subroutines added to CONGEN, and is orchestrated by a makefile. The directory controlling the process is the emap directory under the CGP directory. To rebuild all these files within this emap directory, change your default directory to that one, and issue either a make all command on UNIX or an mms all command on VMS. To install new copies of these files in CGDATA, use a target of install for the make or mms.

The pieces of the construction process are described briefly below:

proring.inp

A CONGEN run which minimizes the energy of a proline ring constrained to a wide range of phi angles along a one degree grid.

mkprocns

A simple program which reads proring.out and generates the proline constructor file, pro.cns.

emap

A user subroutine for CONGEN which read in a specification of a map grid and calculates Van der Waals energies for all the points. These are written into the map files. This program is used for the glycine and alanine maps

emappro

An analogue to emap that is used for the proline maps. The construction of the proline map requires an additional step to balance the energies of the cis and trans peptides. Only the five degree map is constructed using the input file, emappro.inp. Additional processing by remappro is needed to make the larger grid maps.

remappro

A simple program to divide the 5 degree map produced by emappro.