X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Fenergy_p_new.F;h=e7759b29582870433435d5271bf3c85f45318c77;hp=dfdaba61f0936aee0e58058c28c9e7626406a17f;hb=e12c8db731e266c6e38b2f5883f3ae7c15bbfb98;hpb=e64f51efa7130a5e8e2ade165f9a7615e084bba0 diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F index dfdaba6..e7759b2 100644 --- a/source/cluster/wham/src-M/energy_p_new.F +++ b/source/cluster/wham/src-M/energy_p_new.F @@ -2349,6 +2349,7 @@ C#undef DEBUG el1=el1*fac_shield(i)**2*fac_shield(j)**2 el2=el2*fac_shield(i)**2*fac_shield(j)**2 eesij=(el1+el2) + &*((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0) ees=ees+eesij else fac_shield(i)=1.0 @@ -2358,6 +2359,7 @@ C#undef DEBUG endif C ees=ees+eesij evdw1=evdw1+evdwij*sss + &*((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0) cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)') cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i, cd & 1.0D0/dsqrt(rrmij),evdwij,eesij, @@ -2788,6 +2790,8 @@ C fac_shield(j)=0.6 endif eel_loc_ij=eel_loc_ij & *fac_shield(i)*fac_shield(j) + &*((sslipi+sslipj)/2.0d0*lipscale+1.0d0) + eel_loc=eel_loc+eel_loc_ij C Partial derivatives in virtual-bond dihedral angles gamma if (calc_grad) then @@ -2852,9 +2856,10 @@ cd write(iout,*) 'aggj1',aggj1 C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2) do l=1,3 - ggg(l)=agg(l,1)*muij(1)+ - & agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4) + ggg(l)=(agg(l,1)*muij(1)+ + & agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)) & *fac_shield(i)*fac_shield(j) + &*((sslipi+sslipj)/2.0d0*lipscale+1.0d0) enddo do k=i+2,j2 @@ -2867,18 +2872,22 @@ C Remaining derivatives of eello gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+ & aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4) & *fac_shield(i)*fac_shield(j) + &*((sslipi+sslipj)/2.0d0*lipscale+1.0d0) gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+ & aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4) & *fac_shield(i)*fac_shield(j) + &*((sslipi+sslipj)/2.0d0*lipscale+1.0d0) gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+ & aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4) & *fac_shield(i)*fac_shield(j) + &*((sslipi+sslipj)/2.0d0*lipscale+1.0d0) gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+ & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4) & *fac_shield(i)*fac_shield(j) + &*((sslipi+sslipj)/2.0d0*lipscale+1.0d0) enddo endif @@ -3178,8 +3187,11 @@ C fac_shield(j)=0.6 endif eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2)) & *fac_shield(i)*fac_shield(j) + &*((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0) + eello_t3=0.5d0*(pizda(1,1)+pizda(2,2)) & *fac_shield(i)*fac_shield(j) + &*((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0) cd write (2,*) 'i,',i,' j',j,'eello_turn3', cd & 0.5d0*(pizda(1,1)+pizda(2,2)), @@ -3253,6 +3265,7 @@ C Cartesian derivatives gcorr3_turn(l,i)=gcorr3_turn(l,i) & +0.5d0*(pizda(1,1)+pizda(2,2)) & *fac_shield(i)*fac_shield(j) + &*((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0) a_temp(1,1)=aggi1(l,1) a_temp(1,2)=aggi1(l,2) @@ -3262,6 +3275,7 @@ C Cartesian derivatives gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1) & +0.5d0*(pizda(1,1)+pizda(2,2)) & *fac_shield(i)*fac_shield(j) + &*((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0) a_temp(1,1)=aggj(l,1) a_temp(1,2)=aggj(l,2) @@ -3271,6 +3285,7 @@ C Cartesian derivatives gcorr3_turn(l,j)=gcorr3_turn(l,j) & +0.5d0*(pizda(1,1)+pizda(2,2)) & *fac_shield(i)*fac_shield(j) + &*((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0) a_temp(1,1)=aggj1(l,1) a_temp(1,2)=aggj1(l,2) @@ -3280,6 +3295,7 @@ C Cartesian derivatives gcorr3_turn(l,j1)=gcorr3_turn(l,j1) & +0.5d0*(pizda(1,1)+pizda(2,2)) & *fac_shield(i)*fac_shield(j) + &*((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0) enddo endif @@ -3333,8 +3349,11 @@ C fac_shield(j)=0.6 endif eello_turn4=eello_turn4-(s1+s2+s3) & *fac_shield(i)*fac_shield(j) + &*((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0) + eello_t4=-(s1+s2+s3) & *fac_shield(i)*fac_shield(j) + &*((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0) cd write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3), cd & ' eello_turn4_num',8*eello_turn4_num @@ -3390,6 +3409,7 @@ C & *2.0 s3=0.5d0*(pizda(1,1)+pizda(2,2)) gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3) & *fac_shield(i)*fac_shield(j) + &*((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0) C Derivatives in gamma(i+1) call transpose2(EUgder(1,1,i+2),e2tder(1,1)) @@ -3400,6 +3420,7 @@ C Derivatives in gamma(i+1) s3=0.5d0*(pizda(1,1)+pizda(2,2)) gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3) & *fac_shield(i)*fac_shield(j) + &*((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0) C Derivatives in gamma(i+2) call transpose2(EUgder(1,1,i+3),e3tder(1,1)) @@ -3413,7 +3434,8 @@ C Derivatives in gamma(i+2) s3=0.5d0*(pizda(1,1)+pizda(2,2)) gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3) & *fac_shield(i)*fac_shield(j) - + &*((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0) + C Cartesian derivatives C Derivatives of this turn contributions in DC(i+2) if (j.lt.nres-1) then @@ -3434,6 +3456,7 @@ C Derivatives of this turn contributions in DC(i+2) ggg(l)=-(s1+s2+s3) gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3) & *fac_shield(i)*fac_shield(j) + &*((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0) enddo endif @@ -3454,6 +3477,7 @@ C Remaining derivatives of this turn contribution s3=0.5d0*(pizda(1,1)+pizda(2,2)) gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3) & *fac_shield(i)*fac_shield(j) + &*((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0) a_temp(1,1)=aggi1(l,1) a_temp(1,2)=aggi1(l,2) @@ -3470,6 +3494,7 @@ C Remaining derivatives of this turn contribution s3=0.5d0*(pizda(1,1)+pizda(2,2)) gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3) & *fac_shield(i)*fac_shield(j) + &*((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0) a_temp(1,1)=aggj(l,1) a_temp(1,2)=aggj(l,2) @@ -3486,6 +3511,7 @@ C Remaining derivatives of this turn contribution s3=0.5d0*(pizda(1,1)+pizda(2,2)) gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3) & *fac_shield(i)*fac_shield(j) + &*((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0) a_temp(1,1)=aggj1(l,1) a_temp(1,2)=aggj1(l,2) @@ -3502,6 +3528,7 @@ C Remaining derivatives of this turn contribution s3=0.5d0*(pizda(1,1)+pizda(2,2)) gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3) & *fac_shield(i)*fac_shield(j) + &*((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0) enddo endif