This section explains the forcefield utility program. This program is designed to translate the native units of many different forcefields
into the Towhee units and then output a towhee_ff file with the current format.
Unlike most of the other utility programs, forcefield is compiled in the Source directory instead of the Utils directory because it shares several
subroutines with towhee. Some of the subroutines in this utility program are very large and cause many common optimizers to overload memory.
Therefore I strongly suggest that you turn off the optimizers when compiling this utility. The following direction work and assume you are starting
in the base directory of the distribution.
This creates a forcefield executable that can then be run from the command line.
- cd /towheebase
- ./configure FFLAGS=''
- cd Source
- make clean
- make forcefield
When you run this program from the command line it will prompt you to choose from a list of force field names to generate. Most of these commands
simply translate the appropriate built in subroutine of data to output a force field file that should be identical to the one provided with
the distribution. Here are some of the other options that do something other than just generate the specified force field file.
Return to the Utility Summary page
- All: this command generates all of the force field files that are simple translations of the subroutines that are included in the main
Towhee distribution. This command is useful for regenerating all of those forcefield files after making a change to the force field format.
- CharmmFile: translates certain kinds of charmm force field files into a Towhee force field file.
- PMF: this command translates a sequence of potential of mean force (PMF) files into a tabulated potential and outputs a towhee_ff_PMF file.
For more information about generating PMF file please see the rdf2pmfpair utility.
- Setfl: this command translates an Embedded Atom Method potential in the Setfl format into the Towhee format.