********> bugfix.2 Author: Yong Duan, posted by Dave Case Date: 11/3/97 Programs: sander Severity: moderate Problem: Off-by-one error could cause slight error in periodicity calc.; only happens for non-Ewald calculations when IFTRES=0 Fix: Make the following change to nonbon.f ----------------------------------------------------------------------------- diff -c -r7.0 nonbon.f *** OLD nonbon.f --- NEW nonbon.f *************** *** 273,279 **** #ifdef CRAYFISH call bound1(npr,fw,jpw,xwij,rw) #else ! call bound1(npr,fw,ipairs(lpair),xwij,rw) #endif else c --- 273,279 ---- #ifdef CRAYFISH call bound1(npr,fw,jpw,xwij,rw) #else ! call bound1(npr,fw,ipairs(lpair+1),xwij,rw) #endif else c ----------------------------------------------------------------------------- Temporary workarounds: none Routines affected: nonbon.f