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