X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FCOMMON.LOCAL;h=a60122eef36bc00a0a94664d14f6bc0899dd4d9b;hb=28c34e29544c2c893d370595a854d963826a1531;hp=837a7a3d2c91c4517fc25922b842e58caec62b6e;hpb=a45ce81aae2c857c30b821e39e45a7a08356de4d;p=unres.git diff --git a/source/unres/src_MD/COMMON.LOCAL b/source/unres/src_MD/COMMON.LOCAL index 837a7a3..a60122e 100644 --- a/source/unres/src_MD/COMMON.LOCAL +++ b/source/unres/src_MD/COMMON.LOCAL @@ -7,7 +7,8 @@ C Parameters of the virtual-bond-angle probability distribution & sigc0(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, @@ -29,7 +30,8 @@ C Parameters of ab initio-derived potential of virtual-bond-angle bending 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, - & iphi_end,iphid_start,iphid_end,ibond_start,ibond_end, + & iphi_end,iphid_start,iphid_end,itau_start,itau_end,ibond_start, + & ibond_end, & ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end, & iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start, & iint_end,iphi1_start,iphi1_end, @@ -42,7 +44,8 @@ C Virtual-bond lenghts & iint_count(0:max_fg_procs-1),iint_displ(0:max_fg_procs-1) common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0 common /indices/ loc_start,loc_end,ithet_start,ithet_end, - & iphi_start,iphi_end,iphid_start,iphid_end,ibond_start,ibond_end, + & iphi_start,iphi_end,iphid_start,iphid_end,itau_start,itau_end, + & ibond_start,ibond_end, & ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end, & iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start, & iint_end,iphi1_start,iphi1_end,iint_count,iint_displ,ivec_displ,