From: Adam Sieradzan Date: Tue, 15 Mar 2016 08:36:11 +0000 (+0100) Subject: correct in cluster (working) X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=1102b0fb298602dd1f056bfe4de1d42e350f16f3 correct in cluster (working) --- diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F index 27cfaac..18a075c 100644 --- a/source/cluster/wham/src-M/energy_p_new.F +++ b/source/cluster/wham/src-M/energy_p_new.F @@ -1026,8 +1026,8 @@ C lipbufthick is thickenes of lipid buffore & +aa_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0 bb=bb_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0 & +bb_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0 - write(iout,*) "czy jest 0", aa-aa_lip(itypi,itypj), - & aa-aa_aq(itypi,itypj) +C write(iout,*) "czy jest 0", bb-bb_lip(itypi,itypj), +C & bb-bb_aq(itypi,itypj) dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2 xj_safe=xj yj_safe=yj @@ -1104,13 +1104,13 @@ c if (lprn) then epsi=bb**2/aa C#define DEBUG #ifdef DEBUG - write (iout,'(2(a3,i3,2x),17(0pf7.3))') - & restyp(itypi),i,restyp(itypj),j, - & epsi,sigm,chi1,chi2,chip1,chip2, - & eps1,eps2rt**2,eps3rt**2,sig,sig0ij, - & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift, - & evdwij - write (iout,*) "pratial sum", evdw,evdw_t +C write (iout,'(2(a3,i3,2x),17(0pf7.3))') +C & restyp(itypi),i,restyp(itypj),j, +C & epsi,sigm,chi1,chi2,chip1,chip2, +C & eps1,eps2rt**2,eps3rt**2,sig,sig0ij, +C & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift, +C & evdwij + write (iout,*) "pratial sum", evdw,evdw_t,e1,e2,fac,aa #endif C#undef DEBUG c endif diff --git a/source/cluster/wham/src-M/parmread.F b/source/cluster/wham/src-M/parmread.F index 66a7672..8de6af5 100644 --- a/source/cluster/wham/src-M/parmread.F +++ b/source/cluster/wham/src-M/parmread.F @@ -938,6 +938,7 @@ C Calculate the "working" parameters of SC interactions. do i=1,ntyp do j=i,ntyp epsij=eps(i,j) + epsijlip=epslip(i,j) if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then rrij=sigma(i,j) else