Author: Dave Case Date: 1 Oct 91 PROBLEM: In sander, the input file was rewound after the initial read of restraints. This meant that group information needed for constraint or belly runs would not be read properly. SYMPTOM: Sander would exit with an error message, usually from the rfree routine. No incorrect results would be obtained. Problem would only arise in runs where nmrmax > 0 and either ntr or ibelly was != 0. FIX: In src/sander/mdread.f, move the rewind statement from its current position until after the constraint/belly group information has been read. *** OLD mdread.f --- NEW mdread.f *************** *** 399,405 **** IF (IMIN.EQ.1) ITOTST = 0 c CALL AMOPEN(31,NMR,'O','F','R') CALL RESTLX(5,ITOTST,MXGRP,INTREQ,IRLREQ,DT,6,IERR) - rewind (5) c CLOSE(31) END IF C --- 399,404 ---- *************** *** 712,717 **** --- 711,717 ---- c if (nmrmax.eq.2 .or. nmrmax.eq.3) open (81,status='SCRATCH') if (nmrmax.eq.3 .or. nmrmax.eq.4) open (82,status='SCRATCH') + rewind (5) RETURN #ifdef DPREC 9308 FORMAT(/10X,54(1H-),/10X,