- subroutine WHAM_CALC(islice,*)
+ subroutine WHAM_CALC(islice,*)
! Weighed Histogram Analysis Method (WHAM) code
! Written by A. Liwo based on the work of Kumar et al.,
! J.Comput.Chem., 13, 1011 (1992)
include "COMMON.SBRIDGE"
include "COMMON.PROT"
include "COMMON.ENEPS"
+ include "COMMON.SHIELD"
integer MaxPoint,MaxPointProc
parameter (MaxPoint=MaxStr,
& MaxPointProc=MaxStr_Proc)
do t=0,MaxN
htot(t)=0
enddo
+#define DEBUG
#ifdef MPI
do i=1,scount(me1)
#else
do iparm=1,nParmSet
#ifdef DEBUG
write (iout,'(2i5,21f8.2)') i,iparm,
- & (enetb(k,i,iparm),k=1,21)
+ & (enetb(k,i,iparm),k=1,22)
#endif
call restore_parm(iparm)
#ifdef DEBUG
& ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+
& ftprim(1)*wsccor*esccor
ebis=ftbis(1)*wsc*(evdw+ft(6)*evdw_t)
- & +ftbis(1)**wscp*evdw2+
+ & +ftbis(1)*wscp*evdw2+
& ftbis(1)*welec*ees
& +ftbis(1)*wvdwpp*evdw
& +ftbis(1)*wtor*etors+
#endif
return
-
+#undef DEBUG
end