aISS docking update for next QCG version #956
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Albkat
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Jan 26, 2024
src/docking/set_module.f90
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| @@ -245,11 +245,15 @@ subroutine set_directed(env,key,val,nat,at,idMap,xyz) | |||
| integer, allocatable :: list(:) | |||
| real(wp) :: ddum | |||
| logical :: ldum | |||
| real(wp), parameter ::au = 627.509541d0 | |||
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| real(wp), parameter ::au = 627.509541d0 | |
| use xtb_mctc_convert, only : autokcal |
src/docking/set_module.f90
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| case('expo') | ||
| if (getValue(env,val,ddum).and.set2) directedset%expo(1) = ddum | ||
| set2 = .false. | ||
| case('prefac') | ||
| !Prefactor is given in kcal, but xtb energies are in hartree | ||
| if (getValue(env,val,ddum).and.set3) directedset%val(1) = ddum / au | ||
| set3 = .false. | ||
| case('midpoint') | ||
| if (getValue(env,val,ddum).and.set4) directedset%expo(2) = ddum | ||
| set4 = .false. |
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Since these instructions aren't documented in xcontrol.7.adoc, it might be beneficial to add them to the xtb-docs
Albkat
previously approved these changes
Jan 31, 2024
Signed-off-by: cplett <[email protected]>
Albkat
approved these changes
Jan 31, 2024
gorges97
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Mar 27, 2024
* Update aISS docking for next generation QCG Signed-off-by: cplett <[email protected]> * Cleanup Signed-off-by: cplett <[email protected]> --------- Signed-off-by: cplett <[email protected]> Signed-off-by: Johannes Gorges <[email protected]>
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Introduction of an optional attractive potential during the position screening of the
aISSalgorithm. This will be used to make the solute more attractive for QCG runs. It has the shape of an error function including three parameters that can be used to determine the strength, the width, and the turning point. They are provided via an input file and stored in thedirectedsetobject.