X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-HCD%2Finclude_unres%2FCOMMON.CALC;fp=source%2Fwham%2Fsrc-HCD%2Finclude_unres%2FCOMMON.CALC;h=bf255c9998762d669ebbd3732d7bf0ff6a3daace;hb=57038e4bdff4cc9534106b25bfbd4b9a844d47fd;hp=67b4bb9a8abbd09230961d6cd52b8226cb34fae2;hpb=32caa3b64eb94b90fa9fd402b77263ea89efffa1;p=unres.git diff --git a/source/wham/src-HCD/include_unres/COMMON.CALC b/source/wham/src-HCD/include_unres/COMMON.CALC index 67b4bb9..bf255c9 100644 --- a/source/wham/src-HCD/include_unres/COMMON.CALC +++ b/source/wham/src-HCD/include_unres/COMMON.CALC @@ -5,11 +5,11 @@ & faceps1,faceps1_inv,eps1_om12,facsig,sigsq,sigsq_om1,sigsq_om2, & sigsq_om12,facp,facp_inv,facp1,eps2rt,eps2rt_om1,eps2rt_om2, & eps2rt_om12,eps3rt,eom1,eom2,eom12,evdwij,eps2der,eps3der,sigder, - & dsci_inv,dscj_inv,gg + & dsci_inv,dscj_inv,gg,gg_lipi,gg_lipj common /calc/ erij(3),rij,xj,yj,zj,dxi,dyi,dzi,dxj,dyj,dzj, & chi1,chi2,chi12,chip1,chip2,chip12,alf1,alf2,alf12,om1,om2,om12, & om1om2,chiom1,chiom2,chiom12,chipom1,chipom2,chipom12,eps1, & faceps1,faceps1_inv,eps1_om12,facsig,sigsq,sigsq_om1,sigsq_om2, & sigsq_om12,facp,facp_inv,facp1,eps2rt,eps2rt_om1,eps2rt_om2, & eps2rt_om12,eps3rt,eom1,eom2,eom12,evdwij,eps2der,eps3der,sigder, - & dsci_inv,dscj_inv,gg(3),i,j + & dsci_inv,dscj_inv,gg(3),gg_lipi(3),gg_lipj(3),i,j