******> bugfix.50 Author: Dave Case Date: 05/10/2004 Programs: gibbs Description: When the CAP option is set, gibbs fails to read in the required information from the prmtop file Fix: apply the following patch to amber7/src/gibbs/giba.f ------------------------------------------------------------------------------ *** giba.f 2002/01/30 00:34:33 7.14 --- giba.f 2004/05/10 23:00:59 *************** *** 306,311 **** --- 306,326 ---- TYPE = 'CAP_INFO' CALL NXTSEC(NF, 6, 1,FMTIN, TYPE, FMT, IOK) READ(NF,FMT) NATCAP + c + FMTIN = '(4E16.8)' + TYPE = 'CAP_INFO2' + CALL NXTSEC(NF, 6, 0,FMTIN, TYPE, FMT, IOK) + READ(NF,FMT) CUTCAP,XCAP,YCAP,ZCAP + c + write(6,8128) natcap,cutcap,xcap,ycap,zcap + 8128 format(t2,'cap option on:', + $ /,'NATCAP = ',I5,' CUTCAP = ',F10.3,' XYZCAP = ',3F8.3) + ELSE + NATCAP = 0 + CUTCAP = 0.0D0 + XCAP = 0.0D0 + YCAP = 0.0D0 + ZCAP = 0.0D0 END IF C C ----- LOAD THE INFORMATION FOR PERTURBATION ----- ------------------------------------------------------------------------------ Temporary workarounds: none