********>Bugfix 22: Author: Holger Gohlke Date: 08/06/02 Programs: make_crd_hg Severity: minor Description: The offset for generating snapshots from a trajectory as input by NFREQ was wrongly calculated. Fix: apply the following patch to amber7/src/mm_pbsa/make_crd_hg.f ------------------------------------------------------------------------------ *** make_crd_hg.f Wed Jan 16 15:56:23 2002 --- make_crd_hg.f Tue Aug 6 09:33:54 2002 *************** *** 426,439 **** ifile=0 read (5,'(a80)',end=100) title 40 nn=nn+1 - mfreq=nn-NFREQ*int(nn/NFREQ) read (5,'(10f8.3)',end=100)(x(mm),y(mm),z(mm),mm=1,NTOTAL) if(BOX.eq.'YES') then read (5,'(3f8.3)') boxX, boxY, boxZ write(6,*) 'Box info found: ',boxX, boxY, boxZ end if ! if (((mfreq.eq.1).or.(NFREQ.eq.1)).and. ! 1 ((nn.ge.NSTART).and.(nn.le.NSTOP))) then ifile= ifile+1 if(ifile.lt.10) then write(ff,'(i1,8x)')ifile --- 426,438 ---- ifile=0 read (5,'(a80)',end=100) title 40 nn=nn+1 read (5,'(10f8.3)',end=100)(x(mm),y(mm),z(mm),mm=1,NTOTAL) if(BOX.eq.'YES') then read (5,'(3f8.3)') boxX, boxY, boxZ write(6,*) 'Box info found: ',boxX, boxY, boxZ end if ! if ((nn.ge.NSTART).and.(nn.le.NSTOP).and. ! 1 ((mod((nn-NSTART), NFREQ).eq.0).or.(NFREQ.eq.1))) then ifile= ifile+1 if(ifile.lt.10) then write(ff,'(i1,8x)')ifile ------------------------------------------------------------------------------ Temporary workarounds: none Files affected: amber7/src/mm_pbsa/make_crd_hg.f