X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Freadrtns_CSA.F;h=8f4d05d38c2fb3b18ecb894effcc800ec07f01bf;hb=668a6244b981f429f4498f3b8e0ab34ab35d3984;hp=4765a4145257749827351bc3cb42ef016e6fbcac;hpb=1346fb3959c2eb0a370b11bc6ccad5e4cca27ec9;p=unres.git diff --git a/source/unres/src-HCD-5D/readrtns_CSA.F b/source/unres/src-HCD-5D/readrtns_CSA.F index 4765a41..8f4d05d 100644 --- a/source/unres/src-HCD-5D/readrtns_CSA.F +++ b/source/unres/src-HCD-5D/readrtns_CSA.F @@ -171,6 +171,7 @@ c call readi(controlcard,'IZ_SC',iz_sc,0) timlim=60.0D0*timlim safety = 60.0d0*safety modecalc=0 + call readi(controlcard,"INTER_LIST_UPDATE",imatupdate,100) call reada(controlcard,"T_BATH",t_bath,300.0d0) minim=(index(controlcard,'MINIMIZE').gt.0) dccart=(index(controlcard,'CART').gt.0) @@ -546,6 +547,10 @@ c if performing umbrella sampling, fragments constrained are read from the frag & "Initial time step of numerical integration:",d_time, & " natural units" write (iout,'(60x,f10.5,a)') d_time*48.9," fs" + write (iout,'(a60,f10.5,a)') "Cutoff on interactions",r_cut_int, + & " A" + write(iout,'(a60,i5)')"Frequency of updating interaction list", + & imatupdate if (RESPA) then write (iout,'(2a,i4,a)') & "A-MTS algorithm used; initial time step for fast-varying",