diff --git a/src/qcg/solvtool.f90 b/src/qcg/solvtool.f90 index d6e81053..575e093c 100644 --- a/src/qcg/solvtool.f90 +++ b/src/qcg/solvtool.f90 @@ -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