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Overview
This section explains the forcefield utility program. This program is designed to translate the
the native units of many different forcefields into the Towhee units and then output a towhee_ff
file with the current format.
Compiling
Unlike most of the other utility programs, forcefield is generated in a similar way as the main
towhee program 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.
- ./configure FFLAGS=''
- cd Source
- make clean
- make forcefield
This will create the forcefield executable which can then be run from the command line.
Features
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 I list some of the other options that do something other than just
generate the specified force field file.
- 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.
Return to the Utility Summary page
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