********>Bugfix 32: Author: Thomas Steinbrecher, (problem identified by Samuel Genheden) Date: Feb 25, 2010 Programs: sander Description: A sign error gives wrong dvdl values when the dvdl_norest parameter is set. Use this patch to update amber10/src/sander/thermo_int.f ------------------------------------------------------------------------------ *** thermo_int.f 25 Feb 2010 10:02:01 -0000 10.3 --- thermo_int.f 25 Feb 2010 10:03:53 -0000 *************** *** 24,30 **** end if if (dvdl_norest /=0) then ! dvdl = dvdl - ecopy(32) end if ener(1:51) = w1*ener(1:51) + w0*ecopy(1:51) --- 24,30 ---- end if if (dvdl_norest /=0) then ! dvdl = dvdl + ecopy(32) end if ener(1:51) = w1*ener(1:51) + w0*ecopy(1:51) ------------------------------------------------------------------------------ Temporary Workarounds: None