********>Bugfix 63: Author: Bob Duke Date: 08/W01 Programs: pmemd Description: The iwrap=1 option does not work correctly. Fix: apply the following patch to amber8/src/pmemd/src/ew_box.f90 ------------------------------------------------------------------------------ *** ew_box.f90 2004-02-04 11:47:55.000000000 -0500 --- ew_box.f90 2006-08-01 15:10:26.000000000 -0400 *************** *** 337,342 **** --- 337,343 ---- crd(3, j) * recip(3, 3) end do + #if 0 f1 = f1/molsiz(i) f2 = f2/molsiz(i) f3 = f3/molsiz(i) *************** *** 352,357 **** --- 353,367 ---- g3 = f3 if (f3 .lt. 0.d0) g3 = f3 + 1.d0 if (f3 .ge. 1.d0) g3 = f3 - 1.d0 + #else + f1 = f1/molsiz(i) - 0.5d0 + f2 = f2/molsiz(i) - 0.5d0 + f3 = f3/molsiz(i) - 0.5d0 + + g1 = f1 - anint(f1) + g2 = f2 - anint(f2) + g3 = f3 - anint(f3) + #endif if (f1 .ne. g1 .or. f2 .ne. g2 .or. f3 .ne. g3) then tran(1) = (g1 - f1) * ucell(1, 1) + (g2 - f2) * ucell(1, 2) + & ------------------------------------------------------------------------------ Temporary workarounds: none