working side-chain phosphate

[unres4.git] / source / unres / io_config.f90

diff --git a/source/unres/io_config.f90 b/source/unres/io_config.f90
index 6186282..2d4a625 100644 (file)
--- a/source/unres/io_config.f90
+++ b/source/unres/io_config.f90
@@ -2500,6 +2500,55 @@
           aa_pepbase(j)=epsij*rrij*rrij
           bb_pepbase(j)=-sigeps*epsij*rrij
         enddo
+!--------------READING SC PHOSPHATE------------------------------------- 
+      allocate(eps_scpho(ntyp_molec(1)))
+      allocate(sigma_scpho(ntyp_molec(1)))
+      allocate(chi_scpho(ntyp_molec(1),2))
+      allocate(chipp_scpho(ntyp_molec(1),2))
+      allocate(alphasur_scpho(4,ntyp_molec(1)))
+      allocate(sigmap1_scpho(ntyp_molec(1)))
+      allocate(sigmap2_scpho(ntyp_molec(1)))
+      allocate(chis_scpho(ntyp_molec(1),2))
+      allocate(wqq_scpho(ntyp_molec(1)))
+      allocate(wqdip_scpho(2,ntyp_molec(1)))
+      allocate(alphapol_scpho(ntyp_molec(1)))
+      allocate(epsintab_scpho(ntyp_molec(1)))
+      allocate(dhead_scphoi(ntyp_molec(1)))
+      allocate(rborn_scphoi(ntyp_molec(1)))
+      allocate(rborn_scphoj(ntyp_molec(1)))
+
+!      j=1
+       do j=1,ntyp_molec(1) ! without U then we will take T for U
+        write (*,*) "Im in scpho ", i, " ", j
+        read(isidep_scpho,*) &
+        eps_scpho(j),sigma_scpho(j),chi_scpho(j,1),&
+        chi_scpho(j,2),chipp_scpho(j,1),chipp_scpho(j,2)
+         write(*,*) "eps",eps_scpho(j)
+        read(isidep_scpho,*) &
+       (alphasur_scpho(k,j),k=1,4),sigmap1_scpho(j),sigmap2_scpho(j), &
+       chis_scpho(j,1),chis_scpho(j,2)
+        read(isidep_scpho,*) &
+       (wqdip_scpho(k,j),k=1,2),wqq_scpho(j),dhead_scphoi(j)
+        read(isidep_scpho,*) &
+         epsintab_scpho(j),alphapol_scpho(j),rborn_scphoi(j),rborn_scphoj(j)
+       
+       END DO
+      allocate(aa_scpho(ntyp_molec(1)))
+      allocate(bb_scpho(ntyp_molec(1)))
+
+       do j=1,ntyp_molec(1)
+          epsij=eps_scpho(j)
+          rrij=sigma_scpho(j)
+!          r0(i,j)=rrij
+!          r0(j,i)=rrij
+          rrij=rrij**expon
+!          epsij=eps(i,j)
+          sigeps=dsign(1.0D0,epsij)
+          epsij=dabs(epsij)
+          aa_scpho(j)=epsij*rrij*rrij
+          bb_scpho(j)=-sigeps*epsij*rrij
+        enddo
+
 
       allocate(aad(ntyp,2),bad(ntyp,2)) !(ntyp,2)
       bad(:,:)=0.0D0
@@ -4503,6 +4552,9 @@
       open (isidep_scbase,file=sidename_scbase,status='old',action='read')
       call getenv_loc('PEPPAR_PEPBASE',pepname_pepbase)
       open (isidep_pepbase,file=pepname_pepbase,status='old',action='read')
+      call getenv_loc('SCPAR_PHOSPH',pepname_scpho)
+      open (isidep_scpho,file=pepname_scpho,status='old',action='read')
+
 
       call getenv_loc('LIPTRANPAR',liptranname)
       open (iliptranpar,file=liptranname,status='old',action='read')