******> bugfix.48 Author: Dave Case Date: 03/26/2004 Programs: nmode Description: with a coordinate file created by LEaP (but not by sander or other programs), nmode may not read the number of atoms correctly Fix: apply the following patch to amber7/src/nmode/getcor.f ------------------------------------------------------------------------------ *** getcor.f 1997/10/09 16:46:03 7.0 --- getcor.f 2003/09/25 17:47:25 7.1 *************** *** 19,24 **** --- 19,25 ---- C subroutine getcor (natom, ntx, x) implicit double precision (a-h,o-z) + character*80 line c dimension x(*),ititl(20) if (ntx.eq.0) then *************** *** 41,50 **** c c ----- read title etc. c ! read (53, 1) ititl ! 1 format(20a4) ! read (53,2) natomd ! 2 format(i5,5e15.0) if (natomd.ne.natom) then write(6,*) 'Number of atoms in -p and -c files do not agree!' call mexit(6, 1) --- 42,54 ---- c c ----- read title etc. c ! read (53, '(20a4)') ititl ! read (53, '(a)' ) line ! if( line(6:6) .eq. ' ' ) then ! read( line, '(i5)' ) natomd ! else ! read( line, '(i6)' ) natomd ! end if if (natomd.ne.natom) then write(6,*) 'Number of atoms in -p and -c files do not agree!' call mexit(6, 1) ------------------------------------------------------------------------------ Temporary workarounds: minimize first in sander, then use nmode