X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA_DiL%2FCOMMON.LOCAL;h=23413fb97a0c77cefaf804be4480e1f7e45906b2;hb=7f26ead9a8f9804b8426debe2d931dab4763fc3f;hp=837a7a3d2c91c4517fc25922b842e58caec62b6e;hpb=b040214d28c2c5aea0971f69b6866f1a42c84e69;p=unres.git diff --git a/source/unres/src_CSA_DiL/COMMON.LOCAL b/source/unres/src_CSA_DiL/COMMON.LOCAL index 837a7a3..23413fb 100644 --- a/source/unres/src_CSA_DiL/COMMON.LOCAL +++ b/source/unres/src_CSA_DiL/COMMON.LOCAL @@ -2,12 +2,14 @@ & sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0 integer nlob C Parameters of the virtual-bond-angle probability distribution - common /thetas/ a0thet(ntyp),athet(2,ntyp),bthet(2,ntyp), - & polthet(0:3,ntyp),gthet(3,ntyp),theta0(ntyp),sig0(ntyp), - & sigc0(ntyp) + common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp,-1:1,-1:1), + & bthet(2,-ntyp:ntyp,-1:1,-1:1),polthet(0:3,-ntyp:ntyp), + & gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),sig0(-ntyp:ntyp), + & sigc0(-ntyp:ntyp) C Parameters of the side-chain probability distribution common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp), - & censc(3,maxlob,ntyp),gaussc(3,3,maxlob,ntyp),dsc0(ntyp1), + & censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp:ntyp), + & dsc0(ntyp1), & nlob(ntyp1) C Parameters of ab initio-derived potential of virtual-bond-angle bending integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,