Add torsion potential to GFN-FF for rotation around triple bonded carbon #787
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Albkat
reviewed
Mar 23, 2023
src/gfnff/gfnff_ini.f90
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| else | ||
| ! allocate with size() = 0 | ||
| allocate(topo%sTorsl(6, nn), source=0) |
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Do you really need this?
you can just remove this and then check in gfnf_eg, if the topo%sTorsl allocated
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I changed it below, thanks.
Account for the calc time of the new torsional term
Albkat
approved these changes
Mar 23, 2023
Lower the distance for carbon triple bond
Do not allocate topo%sTorsl if no torsion around triple bonded carbon was found.
Only apply special torsion potential if topo%sTorsl is allocated.
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This potential was requested to get the correct torsion potentials for diphenylacetylene.