X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MIN%2Freadrtns_min.F;h=dee929a87dbe8586dcee9d7504dc16702e5e118c;hb=ffdab8e1a4782a031ac72eef5416fd12a1dd3722;hp=b6f8e2edf41de59c2e6721b75033841081a35b58;hpb=f8c2e9987fe0e0281b3f1a0c05f9615ceac508c9;p=unres.git diff --git a/source/unres/src_MIN/readrtns_min.F b/source/unres/src_MIN/readrtns_min.F index b6f8e2e..dee929a 100644 --- a/source/unres/src_MIN/readrtns_min.F +++ b/source/unres/src_MIN/readrtns_min.F @@ -118,8 +118,7 @@ C Set up the time limit (caution! The time must be input in minutes!) dccart=(index(controlcard,'CART').gt.0) overlapsc=(index(controlcard,'OVERLAP').gt.0) overlapsc=.not.overlapsc - searchsc=(index(controlcard,'NOSEARCHSC').gt.0) - searchsc=.not.searchsc + searchsc=(index(controlcard,'SEARCHSC').gt.0) sideadd=(index(controlcard,'SIDEADD').gt.0) energy_dec=(index(controlcard,'ENERGY_DEC').gt.0) outpdb=(index(controlcard,'PDBOUT').gt.0) @@ -432,7 +431,7 @@ c call contact(.false.,ncont_ref,icont_ref,co) nsi=0 fail=.true. do while (fail.and.nsi.le.maxsi) -c call gen_side(iti,theta(i+1),alph(i),omeg(i),fail) + call gen_side(iti,theta(i+1),alph(i),omeg(i),fail) nsi=nsi+1 enddo if(fail) write(iout,*)'Adding sidechain failed for res ', @@ -691,7 +690,7 @@ C initial geometry. #endif do itrial=1,100 itmp=1 -c call gen_rand_conf(itmp,*30) + call gen_rand_conf(itmp,*30) goto 40 30 write (iout,*) 'Failed to generate random conformation', & ', itrial=',itrial @@ -718,7 +717,7 @@ c call gen_rand_conf(itmp,*30) #else do itrial=1,100 itmp=1 -c call gen_rand_conf(itmp,*31) + call gen_rand_conf(itmp,*31) goto 40 31 write (iout,*) 'Failed to generate random conformation', & ', itrial=',itrial