X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fenergy_p_new.F;h=26e2a9bba84904892cb8cc0a7bb6f90ffade90b6;hp=8cf29b25edacc6f61c38e6518f7359c1f5bc6ea3;hb=c9dddd7cdc2cbf55f6fa8df9404eea7ecfe59605;hpb=eb99e7324e8d488f1fc782e2fbd3f1fb41e53f99 diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F index 8cf29b2..26e2a9b 100644 --- a/source/wham/src-M/energy_p_new.F +++ b/source/wham/src-M/energy_p_new.F @@ -4485,8 +4485,9 @@ c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg) edihcnstr=edihcnstr+0.25d0*ftors*difi**4 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3 endif -! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii, -! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg) + write (iout,'(a6,2i5,2f8.3,2e14.5)') "edih", + & i,itori,rad2deg*phii, + & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg) enddo ! write (iout,*) 'edihcnstr',edihcnstr return @@ -4584,6 +4585,9 @@ c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg) else difi=0.0d0 endif + write (iout,'(a6,2i5,2f8.3,2e14.5)') "edih", + & i,itori,rad2deg*phii, + & rad2deg*difi,0.25d0*ftors*difi**4 c write (iout,'(2i5,4f10.5,e15.5)') i,itori,phii,phi0(i),difi, c & drange(i),edihi ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,