********> bugfix.42 Author: Jim Caldwell Date: 9/18/95 Programs: Gibbs Severity: Moderate Problem: Can't run polar calculations with improper dihedrals. (Symptoms vary on different machines.) Fix: Make the following change to giba.f: ------------------------------------------------------------------------- *** OLD giba.f --- NEW giba.f *************** *** 192,197 do i = 1,nphih if(pn(ix(i+i48-1)).gt. 0) then i1 = ix(i+i40-1)/3+1 i4 = ix(i+i46-1)/3+1 im(i1+m02-1) = im(i1+m02-1) + 1 call istuff(im(i1+m02-1),i1,im(m04),i4) --- 192,198 ----- do i = 1,nphih if(pn(ix(i+i48-1)).gt. 0) then i1 = ix(i+i40-1)/3+1 + i3 = ix(i+i44-1)/3+1 i4 = ix(i+i46-1)/3+1 if(i4.gt.0.and.i3.gt.0) then im(i1+m02-1) = im(i1+m02-1) + 1 *************** *** 193,201 if(pn(ix(i+i48-1)).gt. 0) then i1 = ix(i+i40-1)/3+1 i4 = ix(i+i46-1)/3+1 ! im(i1+m02-1) = im(i1+m02-1) + 1 ! call istuff(im(i1+m02-1),i1,im(m04),i4) ! ip14 = ip14+1 endif enddo do i = 1,nphia+ndper --- 194,204 ----- i1 = ix(i+i40-1)/3+1 i3 = ix(i+i44-1)/3+1 i4 = ix(i+i46-1)/3+1 ! if(i4.gt.0.and.i3.gt.0) then ! im(i1+m02-1) = im(i1+m02-1) + 1 ! call istuff(im(i1+m02-1),i1,im(m04),i4) ! ip14 = ip14+1 ! endif endif enddo do i = 1,nphia+ndper ------------------------------------------------------------------------- Temporary workarounds: none ---