X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fparmread.F;h=ea6cb145d860503d1ae257a4fa04373c7e03ddf5;hb=d710d4c1f1891644fe111ef6d6b3e5e82c067c1b;hp=80ae41d56b3fac4eb2f1b13ebd766e6ea2cabfa9;hpb=6f85a9759701dd6c913f1e77ad778a0b698876d4;p=unres.git diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F index 80ae41d..ea6cb14 100644 --- a/source/wham/src-M/parmread.F +++ b/source/wham/src-M/parmread.F @@ -150,7 +150,7 @@ c Read the virtual-bond parameters, masses, and moments of inertia c and Stokes' radii of the peptide group and side chains c #ifdef CRYST_BOND - read (ibond,*) vbldp0,akp + read (ibond,*) vbldp0,vbldpdum,akp do i=1,ntyp nbondterm(i)=1 read (ibond,*) vbldsc0(1,i),aksc(1,i) @@ -162,7 +162,7 @@ c endif enddo #else - read (ibond,*) ijunk,vbldp0,akp,rjunk + read (ibond,*) ijunk,vbldp0,vbldpdum,akp,rjunk do i=1,ntyp read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i), & j=1,nbondterm(i)) @@ -295,7 +295,7 @@ C C Read the parameters of Utheta determined from ab initio surfaces C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203 C - write (iout,*) "tu dochodze" +c write (iout,*) "tu dochodze" read (ithep,*) nthetyp,ntheterm,ntheterm2, & ntheterm3,nsingle,ndouble nntheterm=max0(ntheterm,ntheterm2,ntheterm3) @@ -303,7 +303,7 @@ C do i=-ntyp1,-1 ithetyp(i)=-ithetyp(-i) enddo - write (iout,*) "tu dochodze" +c write (iout,*) "tu dochodze" do iblock=1,2 do i=-maxthetyp,maxthetyp do j=-maxthetyp,maxthetyp