include 'DIMENSIONS'
include 'DIMENSIONS.ZSCOPT'
include 'DIMENSIONS.FREE'
+<<<<<<< HEAD
+=======
+#ifdef MPI
+ include "mpif.h"
+ include "COMMON.MPI"
+#endif
+>>>>>>> e183793... Added src_MD-M-newcorr (Adasko's source) and src-NEWSC of WHAM (with Momo's SCSC potentials)
integer MaxTraj
parameter (MaxTraj=2050)
include 'COMMON.CHAIN'
double precision ts(MaxSlice),te(MaxSlice),time_slice
integer slice
logical conf_check
+<<<<<<< HEAD
+=======
+ character*4 lt_bath
+ character*256 pdbfilename
+ character*50 tytul
+>>>>>>> e183793... Added src_MD-M-newcorr (Adasko's source) and src-NEWSC of WHAM (with Momo's SCSC potentials)
call set_slices(is,ie,ts,te,iR,ib,iparm)
do i=1,nQ
& rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
& iR,iib,iparm
endif
+<<<<<<< HEAD
+=======
+#ifdef PDBOUT
+#ifdef MPI
+ if (me.eq.Master) then
+#endif
+ write (iout,*) "PDBOUT"
+ write (iout,*) "temperature",1.0d0/(rt_bath*1.987D-3)
+ call flush(iout)
+ write (lt_bath,'(f4.0)') 1.0d0/(rt_bath*1.987D-3)
+ write (iout,*) "lt_bath ",lt_bath
+ pdbfilename=prefix(:ilen(prefix))//"_"//lt_bath//"pdb"
+ write (iout,*) "pdb ",pdbfilename
+ call flush(iout)
+ open(ipdb,file=pdbfilename,position="append")
+c write (tytul,'("Conformation",i10," T=",f5.1)')
+c & kk(islice),rt_bath
+ call pdbout(kk(islice),1.0d0/(rt_bath*1.987D-3),
+ & efree+0.0d0,rpotE+0.0d0,efree+0.0d0,rmsdev+0.0d0)
+ close(ipdb)
+#ifdef MPI
+ endif
+#endif
+#endif
+>>>>>>> e183793... Added src_MD-M-newcorr (Adasko's source) and src-NEWSC of WHAM (with Momo's SCSC potentials)
#ifdef DEBUG
call int_from_cart1(.false.)
write (iout,*) "Writing conformation, record",ll(islice)