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Adding new torsion equations

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  1. 2009-07-29 12:30:15 UTC
    I would like to add a new torsion equation and want to make sure that I am not missing anything. So far I have found 3 subroutines where I need to make changes.
    1- In the vtorsion.F / twh_vtorsion function I add an
    elseif (style .eq. #) then
    torsion equation
    else ......
    2- In the rwforcefield.F / get_torsion_params subroutine I add
    elseif (torstyle .eq. # ) then
    coeffstart = 0
    coeffstop = numberof parameters
    else .........
    3- in the writetorsion.F / twh_writetorsion subroutine
    elseif (tstyle .eq. # ) then
    write(index,format#) type,(twh_get_torcoeff(type,i),i=0,parameter#)
    format# format(how I want output formated for output file)
    else.......
    Please let me know if there are any files that I have missed.
    Thank you
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