From d09b54932dd8b227a90f50766bae56f6bf66189c Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Fri, 11 Dec 2015 10:47:00 +0100 Subject: [PATCH] changes in shielding --- ..._ext.1gab_3S_qclass5no310-shan2-sc-16-10-8k_lip | 244 ++++++++++++++++++++ source/unres/src_MD-M/energy_p_new_barrier.F | 16 +- source/unres/src_MD-M/readrtns_CSA.F | 7 +- 3 files changed, 259 insertions(+), 8 deletions(-) create mode 100644 PARAM/sc_GB_opt_ext.1gab_3S_qclass5no310-shan2-sc-16-10-8k_lip diff --git a/PARAM/sc_GB_opt_ext.1gab_3S_qclass5no310-shan2-sc-16-10-8k_lip b/PARAM/sc_GB_opt_ext.1gab_3S_qclass5no310-shan2-sc-16-10-8k_lip new file mode 100644 index 0000000..3adbfc8 --- /dev/null +++ b/PARAM/sc_GB_opt_ext.1gab_3S_qclass5no310-shan2-sc-16-10-8k_lip @@ -0,0 +1,244 @@ + 4 6 + 5.605353726100000 6.220003215400000 6.215989849600000 6.438696896300000 + 6.209810123100000 5.959637479800000 5.431022266200000 4.879008525700000 + 5.263842382200000 5.496195412400000 4.292812416200000 4.358225054000000 + 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+ -76.82000 2.905459 3.641304 4.530360 + 2.608049 2.608049 + + 2.252800 2.823350 3.512697 2.022197 + 2.022197 + + 3.538400 4.402332 2.534345 2.534345 + + 5.477200 3.153127 3.153127 + + 1.815200 1.815200 + + 1.815200 + diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F index 393ff9a..f524af3 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -1006,6 +1006,7 @@ c------------------------------------------------------------------------------- include 'COMMON.IOUNITS' include 'COMMON.FFIELD' include 'COMMON.SBRIDGE' + include 'COMMON.CONTROL' double precision kfac /2.4d0/ double precision x,x2,x3,x4,x5,licznik /1.12692801104297249644/ c facT=temp0/t_bath @@ -1041,6 +1042,11 @@ c facT=2*temp0/(t_bath+temp0) #endif stop 555 endif + if (shield_mode.gt.0) then + wscp=weights(2)*fact + wsc=weights(1)*fact + wvdwpp=weights(16)*fact + endif welec=weights(3)*fact wcorr=weights(4)*fact3 wcorr5=weights(5)*fact4 @@ -11587,7 +11593,7 @@ C cosphi_grad_loc(j)=0.0d0 C print *,sinphi,sinthet VofOverlap=VSolvSphere/2.0d0*(1.0d0-dsqrt(1.0d0-sinphi*sinthet)) & /VSolvSphere_div - & *wshield +C & *wshield C now the gradient... do j=1,3 grad_shield(j,i)=grad_shield(j,i) @@ -11598,7 +11604,7 @@ C gradient po costhet &(1.0d0/(-dsqrt(1.0d0-sinphi*sinthet))*( & sinphi/sinthet*costhet*costhet_grad(j) & +sinthet/sinphi*cosphi*cosphi_grad_long(j))) - & )*div77_81 + & )*wshield C grad_shield_side is Cbeta sidechain gradient grad_shield_side(j,ishield_list(i),i)= & (sh_frac_dist_grad(j)*-2.0d0 @@ -11607,18 +11613,18 @@ C grad_shield_side is Cbeta sidechain gradient &(1.0d0/(-dsqrt(1.0d0-sinphi*sinthet))*( & sinphi/sinthet*costhet*costhet_grad(j) & +sinthet/sinphi*cosphi*cosphi_grad_long(j))) - & )*div77_81 + & )*wshield grad_shield_loc(j,ishield_list(i),i)= & scale_fac_dist*VSolvSphere/VSolvSphere_div/2.0d0* &(1.0d0/(dsqrt(1.0d0-sinphi*sinthet))*( & sinthet/sinphi*cosphi*cosphi_grad_loc(j) & )) - & *div77_81 + & *wshield enddo VolumeTotal=VolumeTotal+VofOverlap*scale_fac_dist enddo - fac_shield(i)=VolumeTotal*div77_81+div4_81 + fac_shield(i)=VolumeTotal*wshield+(1.0d0-wshield) C write(2,*) "TOTAL VOLUME",i,VolumeTotal,fac_shield(i) enddo return diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F index 68fb297..9f72992 100644 --- a/source/unres/src_MD-M/readrtns_CSA.F +++ b/source/unres/src_MD-M/readrtns_CSA.F @@ -104,7 +104,7 @@ C constrains on theta angles WITH_THETA_CONSTR is the keyword with_theta_constr = index(controlcard,"WITH_THETA_CONSTR").gt.0 write (iout,*) "with_theta_constr ",with_theta_constr call readi(controlcard,'SYM',symetr,1) - call reada(controlcard,'TIMLIM',timlim,960.0D0) ! default 16 hours + call reada(controlcard,'TIMLIM',timlim,2800.0D0) ! default 16 hours unres_pdb = index(controlcard,'UNRES_PDB') .gt. 0 call reada(controlcard,'SAFETY',safety,30.0D0) ! default 30 minutes call reada(controlcard,'RMSDBC',rmsdbc,3.0D0) @@ -782,7 +782,7 @@ C 12/1/95 Added weight for the multi-body term WCORR ss_depth=0.0 endif endif - + write (iout,*) "wshield,", wshield if(me.eq.king.or..not.out1file) then write (iout,*) "Parameters of the SS-bond potential:" write (iout,*) "D0CM",d0cm," AKCM",akcm," AKTH",akth, @@ -1040,7 +1040,7 @@ c---------------------- call MPI_Finalize(MPI_COMM_WORLD,IERROR) stop 'Error reading reference structure' #endif - 39 call chainbuild + 39 call chainbuild_extconf call setup_var czscore call geom_to_var(nvar,coord_exp_zs(1,1)) nstart_sup=nnt @@ -1113,6 +1113,7 @@ C initial geometry. return else call read_angles(inp,*36) + call chainbuild_extconf endif goto 37 36 write (iout,'(a)') 'Error reading angle file.' -- 1.7.9.5