X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new_barrier.F;h=662a7967e51b00f3828fcd11d1072fa178de4309;hb=c9dddd7cdc2cbf55f6fa8df9404eea7ecfe59605;hp=131e817ca5613d0f114b0f6087ec45cf2cff6b50;hpb=eb99e7324e8d488f1fc782e2fbd3f1fb41e53f99;p=unres.git diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F index 131e817..662a796 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -5776,9 +5776,12 @@ c do i=1,ndih_constr else difi=0.0 endif -cd write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii, -cd & rad2deg*phi0(i), rad2deg*drange(i), -cd & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg) + if (energy_dec) then + write (iout,'(a6,2i5,4f8.3,2e14.5)') "edihc", + & i,itori,rad2deg*phii, + & rad2deg*phi0(i), rad2deg*drange(i), + & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg) + endif enddo cd write (iout,*) 'edihcnstr',edihcnstr return