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Fixing QCG chrg and uhf bug #401

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Feb 14, 2025
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Fixing QCG chrg and uhf bug #401

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1 change: 1 addition & 0 deletions src/qcg/solvtool.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -557,6 +557,7 @@ end subroutine both_ellipsout
call chdir('tmp_grow')
call wrc0('solute', solu%nat, solu%at, solu%xyz)
call wrc0('solvent', solv%nat, solv%at, solv%xyz)
call env%wrtCHRG('') !Write .CHRG file for docking

call ellipsout('solute_cavity.coord', clus%nat, clus%at, clus%xyz, solu%ell_abc)
solv%ell_abc = clus%ell_abc
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