X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2FMD_A-MTS.F;h=d82cf17827596cd63f8b82bd27f66ed2c6c77e57;hb=5aac27f7c6317fa0975184363614b42716034716;hp=4498b4a051a7781d299a32530a06a899bc360e57;hpb=fd10e81284102e5a8466e05c87f0202979a2f00b;p=unres.git diff --git a/source/unres/src-HCD-5D/MD_A-MTS.F b/source/unres/src-HCD-5D/MD_A-MTS.F index 4498b4a..d82cf17 100644 --- a/source/unres/src-HCD-5D/MD_A-MTS.F +++ b/source/unres/src-HCD-5D/MD_A-MTS.F @@ -1965,12 +1965,12 @@ c 8/22/17 AL Loop to produce a low-energy random conformation cycle endif endif -#ifdef SEARCHSC if (me.eq.king.or..not.out1file) then write (iout,*) "Energies after removing overlaps" call etotal(energia(0)) call enerprint(energia(0)) endif +#ifdef SEARCHSC ! Search for better SC rotamers if requested if (searchsc) then call sc_move(2,nres-1,10,1d10,nft_sc,etot) @@ -1987,6 +1987,21 @@ c 8/22/17 AL Loop to produce a low-energy random conformation iranconf=1 goto 122 endif + else +! Remove SC overlaps if requested + if (overlapsc) then + write (iout,*) 'Calling OVERLAP_SC' + call overlap_sc(fail) + if (fail) then + write (iout,*) + & "Failed to remove overlap" + endif + endif + if (me.eq.king.or..not.out1file) then + write (iout,*) "Energies after removing overlaps" + call etotal(energia(0)) + call enerprint(energia(0)) + endif endif C 8/22/17 AL Minimize initial structure if (dccart) then