X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Finclude_unres%2FCOMMON.LOCAL;fp=source%2Fwham%2Fsrc-M%2Finclude_unres%2FCOMMON.LOCAL;h=3e68e82fd5ca884aae0f1caad969e28434defb4e;hb=7308760ff07636ef6b1ee28d8c3a67a23c14b34b;hp=748e26a8d4ebd6ccef4d72d2332978a99e41d92f;hpb=9a54ab407f6d0d9d564d52763b3e2136450b9ffc;p=unres.git diff --git a/source/wham/src-M/include_unres/COMMON.LOCAL b/source/wham/src-M/include_unres/COMMON.LOCAL index 748e26a..3e68e82 100644 --- a/source/wham/src-M/include_unres/COMMON.LOCAL +++ b/source/wham/src-M/include_unres/COMMON.LOCAL @@ -9,12 +9,12 @@ C Parameters of the virtual-bond-angle probability distribution C Parameters of the side-chain probability distribution common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp), & censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp:ntyp), - &d sc0(ntyp1), + &dsc0(ntyp1), & nlob(ntyp1) C Parameters of ab initio-derived potential of virtual-bond-angle bending integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble, & ithetyp(-ntyp1:ntyp1),nntheterm - double precision aa0thet(-maxthetyp1:maxthetyp1, + common /theta_abinitio/ aa0thet(-maxthetyp1:maxthetyp1, &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2), & aathet(maxtheterm,-maxthetyp1:maxthetyp1, &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2), @@ -29,11 +29,13 @@ C Parameters of ab initio-derived potential of virtual-bond-angle bending & ffthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1, &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2), & ggthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1, - &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2) - common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet, - & ffthet, - & ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle, + &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2), + & ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle, & ndouble,nntheterm + + double precision aa0thet,aathet,bbthet,ccthet,ddthet,eethet, + & ffthet, + & ggthet C Virtual-bond lenghts double precision vbl,vblinv,vblinv2,vbl_cis,vbl0,vbld_inv integer loc_start,loc_end,ithet_start,ithet_end,iphi_start,