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Overview
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.
Compiling
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 if you have limited RAM you should turn off the optimizers when compiling this utility.
cd /towheebase./configure FFLAGS=''cd Sourcemake cleanmake forcefield
This creates a forcefield executable that is run from the command line.
Features
When you run this program from the command line it prompts 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.
- 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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