X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Finclude_unres%2FCOMMON.CONTACTS;h=4525a07b4396f7b046a3545ef4fc66b247a590a3;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=d07a0f044b3e9c1923515d54e0823318c9709834;hpb=f690e8b70bab14132839afebf080d4a28363b226;p=unres.git diff --git a/source/wham/src-M/include_unres/COMMON.CONTACTS b/source/wham/src-M/include_unres/COMMON.CONTACTS index d07a0f0..4525a07 100644 --- a/source/wham/src-M/include_unres/COMMON.CONTACTS +++ b/source/wham/src-M/include_unres/COMMON.CONTACTS @@ -26,18 +26,21 @@ C Interactions of pseudo-dipoles generated by loc-el interactions. C 10/30/99 Added other pre-computed vectors and matrices needed C to calculate three - six-order el-loc correlation terms double precision Ug,Ugder,Ug2,Ug2der,obrot,obrot2,obrot_der, - & obrot2_der,Ub2,Ub2der,mu,muder,EUg,EUgder,CUg,CUgder, - & DUg,DUgder,DtUg2,DtUg2der,Ctobr,Ctobrder,Dtobr2,Dtobr2der + & obrot2_der,Ub2,Ub2der,mu,muder,EUg,EUgder,CUg,CUgder,gmu,gUb2, + & DUg,DUgder,DtUg2,DtUg2der,Ctobr,Ctobrder,Dtobr2,Dtobr2der, + & gtEUg common /rotat/ Ug(2,2,maxres),Ugder(2,2,maxres),Ug2(2,2,maxres), & Ug2der(2,2,maxres),obrot(2,maxres),obrot2(2,maxres), & obrot_der(2,maxres),obrot2_der(2,maxres) C This common block contains vectors and matrices dependent on a single C amino-acid residue. common /precomp1/ Ub2(2,maxres),Ub2der(2,maxres),mu(2,maxres), + & gmu(2,maxres),gUb2(2,maxres), & EUg(2,2,maxres),EUgder(2,2,maxres),CUg(2,2,maxres), & CUgder(2,2,maxres),DUg(2,2,maxres),Dugder(2,2,maxres), & DtUg2(2,2,maxres),DtUg2der(2,2,maxres),Ctobr(2,maxres), - & Ctobrder(2,maxres),Dtobr2(2,maxres),Dtobr2der(2,maxres) + & Ctobrder(2,maxres),Dtobr2(2,maxres),Dtobr2der(2,maxres), + & gtEUg(2,2,maxres) C This common block contains vectors and matrices dependent on two C consecutive amino-acid residues. double precision Ug2Db1t,Ug2Db1tder,CUgb2,CUgb2der,EUgC,