X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Fprobabl.F;h=d563dafe2975ea7f236f3fae1db88b2a24c19b55;hb=f4fee4f336542f1e52bca12b8d97c42f60156b5d;hp=d235ea5463edd13fe60d74d22a79e86b87feeaa7;hpb=95abe93df3a12f9cf8d94b2ed69c14cc4b3363e0;p=unres.git diff --git a/source/cluster/wham/src-M/probabl.F b/source/cluster/wham/src-M/probabl.F index d235ea5..d563daf 100644 --- a/source/cluster/wham/src-M/probabl.F +++ b/source/cluster/wham/src-M/probabl.F @@ -140,7 +140,7 @@ c write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct) c call enerprint(energia(0),fT) c call pdbout(totfree(i),16,i) #ifdef DEBUG - write (iout,*) i," energia",(energia(j),j=0,19) + write (iout,*) i," energia",(energia(j),j=0,max_ene) write (iout,*) "etot", etot write (iout,*) "ft(6)", ft(6) #endif @@ -180,6 +180,7 @@ c write (iout,*) evdw estr=enetb(18,i) esccor=enetb(19,i) edihcnstr=enetb(20,i) + evdw_t=enetb(21,i) c#ifdef SPLITELE c etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ c &ft(1)*welec*ees+wvdwpp*evdw1