X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Freadrtns.F;h=4c154952ed425fbf19152e1c0fbe12a3ac6d12ec;hb=fede45206c36d7e88cbd9ebf4e4c77a0987aa513;hp=a723920328aa803a509793eed0543cf63d196edb;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F index a723920..4c15495 100644 --- a/source/cluster/wham/src-M/readrtns.F +++ b/source/cluster/wham/src-M/readrtns.F @@ -115,6 +115,7 @@ C Read weights of the subsequent energy terms. call reada(weightcard,'WTURN4',wturn4,1.0D0) call reada(weightcard,'WTURN6',wturn6,1.0D0) call reada(weightcard,'WSTRAIN',wstrain,1.0D0) + call reada(weightcard,'WSCCOR',wsccor,1.0D0) call reada(weightcard,'WBOND',wbond,1.0D0) call reada(weightcard,'WTOR',wtor,1.0D0) call reada(weightcard,'WTORD',wtor_d,1.0D0) @@ -146,9 +147,10 @@ C 12/1/95 Added weight for the multi-body term WCORR weights(16)=wvdwpp weights(17)=wbond weights(18)=scal14 + weights(19)=wsccor write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor, & wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wturn3, - & wturn4,wturn6 + & wturn4,wturn6,wsccor 10 format (/'Energy-term weights (unscaled):'// & 'WSCC= ',f10.6,' (SC-SC)'/ & 'WSCP= ',f10.6,' (SC-p)'/ @@ -166,7 +168,9 @@ C 12/1/95 Added weight for the multi-body term WCORR & 'WCORR6= ',f10.6,' (multi-body 6th order)'/ & 'WTURN3= ',f10.6,' (turns, 3rd order)'/ & 'WTURN4= ',f10.6,' (turns, 4th order)'/ - & 'WTURN6= ',f10.6,' (turns, 6th order)') + & 'WTURN6= ',f10.6,' (turns, 6th order)'/ + & 'WSCCOR= ',f10.6,' (SC-backbone torsinal correalations)') + if (wcorr4.gt.0.0d0) then write (iout,'(/2a/)') 'Local-electrostatic type correlation ', & 'between contact pairs of peptide groups'