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GHOST 32 8.2 HOW TO
GHOST 32 8.2 GENERATOR
GHOST 32 8.2 CODE

0: Does not discard any pseudorandom numbers from the sequence.

See James 1994 for more information about the luxury level. Random_luxlevel (integer) optional parameterĪn integer value that defines the luxury level used by the pseudorandom number generator. When using this setting the following optional parameter is available James 1994 with a period of approximately 10 171.

GHOST 32 8.2 GENERATOR

'RANLUX' : use the RANLUX psuedorandom number generator as described by.L'Ecuyer 1999 with a period of approximately 10 57. 'MRG32k3a' : use the MRG32k3a pseudorandom number generator described in.'KISS99' : use a version of the Keep it Simple Stupid pseudorandom number generator originally posted to an internet newsgroup by G.'DX-' : ( default) use the DX- pseudorandom number generator described inĭeng 2005 with a period of approximately 10 14903.Random_number_generator (character string of size 20) optional parameter Outputs files suitable for use with Towhee. 'LAMMPS' : read the input parameters from the lammps_input and lammps_data files.'Towhee' : ( default) read the input parameters following the format for Towhee.Inputformat (character string) optional parameter Parameters that are only required based upon the values of other input parameters are eitherįormatted so they are indented compared to their parent parameter, or are followed by the notation only if 'another parameter' is 'some value'. Where x is the default value, or with ( default) indicatedįor parameters that have a specified list of options. The default values are either noted as ( default: x), Optional input file values are marked as optional parameter and if that parameter is not explicitly included in towhee_input it is instead Many parameters are not included in a typical towhee_input file.

GHOST 32 8.2 CODE

Non-white-space character of the parameter name are ignored when the code checks for parameter name matches.Īll Towhee parameter files (including towhee_input) allow internal comments for user convenience.Īll lines that begin with the # character are ignored. Note that for each parameter listed below you must include the name of the parameter on the previous line.

Various constants declared at compile-time found in preproc.h.

Information used to describe molecule-specific forcefield information is in the input_style section.

Nonbonded potential types are described in the classical_potential section.

To the file towhee_chempotdata for use in analysis post-simulation.Ĭonvenient links to towhee_input information: Towhee_input file differences from version 8.0.xĪdded an optional input parameter ( loutchempotdata) that allows the user to output all of the individual chemical potential insertion data Resolved some bugs related to Intel compiler warning messages including when preprocessor optionsĮxceeded the standard Fortran line length limits.Īdded the new optional parameter loutchempotdata that allows the output of all of the individual insertionĭata used to compute the chemical potential to a file named towhee_chempotdata. Of the bonded terms so the changes are quite minor.

GHOST 32 8.2 HOW TO

Started adding new parameters to the TraPPE-UA forcefield, but was not entirely sure how to resolve some Implemented the KBFF force field for acetone.īug fix for a type mismatch reported as Bug 17 and on the towhee-bugs user list.īug fix for a line overflow reported as a follow-up to Bug 15. Fixed the documentation for the Wilson Harmonic improper torsion in Please look at one of the example files (available with the code package) for the precise file format.īug reports and feature enhancements for 8.2.x versionsįollow-up bug fix for an issue similar to Bug 15. The parameters are described here in the order That needs to be edited on a regular basis. towhee_input is the main input file for Towhee and is generally the only file (logical, character, integer, or double precision). Each parameter is listed along with its type This section covers the parameters that are set in the towhee_input file Version 8.2.x.