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:
- A CONGEN run which minimizes the energy of a proline ring constrained
to a wide range of phi angles along a one degree grid.
- A simple program which reads proring.out and generates the proline
constructor file, pro.cns.
- 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
- 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.
- A simple program to divide the 5 degree map produced by emappro.