write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,&
' v3ss:',v3ss
endif
+
+!------------MARTINI-PROTEIN-parameters-------------------------
+ allocate(alphapolmart(ntyp,ntyp),epsheadmart(ntyp,ntyp_molec(4)),sig0headmart(ntyp,ntyp_molec(4)))
+ allocate(alphapolmart2(ntyp,ntyp))
+ allocate(sigiso1mart(ntyp,ntyp_molec(4)),rborn1mart(ntyp,ntyp_molec(4)),rborn2mart(ntyp,ntyp_molec(4)),sigmap1mart(ntyp,ntyp_molec(4)))
+ allocate(sigmap2mart(ntyp,ntyp_molec(4)),sigiso2mart(ntyp,ntyp_molec(4)))
+ allocate(chis1mart(ntyp,ntyp_molec(4)),chis2mart(ntyp,ntyp_molec(4)),wquadmart(ntyp,ntyp_molec(4)),chipp1mart(ntyp,ntyp_molec(4)),chipp2mart(ntyp,ntyp_molec(4)))
+ allocate(epsintabmart(ntyp,ntyp_molec(4)))
+ allocate(dtailmart(2,ntyp,ntyp_molec(4)))
+ allocate(alphasurmart(4,ntyp,ntyp_molec(4)),alphisomart(4,ntyp,ntyp_molec(4)))
+ allocate(wqdipmart(2,ntyp,ntyp_molec(4)))
+ allocate(wstatemart(4,ntyp,ntyp_molec(4)))
+ allocate(dheadmart(2,2,ntyp,ntyp_molec(4)))
+ allocate(nstatemart(ntyp,ntyp_molec(4)))
+ allocate(debaykapmart(ntyp,ntyp_molec(4)))
+
+ if (.not.allocated(epsmart)) allocate (epsmart(0:ntyp1,ntyp1))
+ if (.not.allocated(sigmamart)) allocate(sigmamart(0:ntyp1,ntyp1))
+! if (.not.allocated(chimart)) allomarte(chimart(ntyp1,ntyp1)) !(ntyp,ntyp)
+ if (.not.allocated(chi1mart)) allocate(chi1mart(ntyp1,ntyp1)) !(ntyp,ntyp)
+ if (.not.allocated(chi2mart)) allocate(chi2mart(ntyp1,ntyp1)) !(ntyp,ntyp)
+
+!DIR$ NOUNROLL
+ do i=1,ntyp-3 ! there are phosporylated missing
+ do j=1,ntyp_molec(4) ! this is without Zn will be modified for ALL tranistion metals
+! do j=1,ntyp_molec(5)
+ print *,"lipmart",i,j
+! write (*,*) "Im in ALAB", i, " ", j
+ read(imartprot,*) &
+ epsmart(i,j),sigmamart(i,j), &
+! chimart(i,j),chimart(j,i),chippmart(i,j),chippmart(j,i), &
+ chi1mart(i,j),chi2mart(i,j),chipp1mart(i,j),chipp2mart(i,j), & !6
+
+ (alphasurmart(k,i,j),k=1,4),sigmap1mart(i,j),sigmap2mart(i,j),&!12
+! chismart(i,j),chismart(j,i), &
+ chis1mart(i,j),chis2mart(i,j), &
+
+ nstatemart(i,j),(wstatemart(k,i,j),k=1,4), & !19 !5 w tej lini - 1 integer pierwszy
+ dheadmart(1,1,i,j),dheadmart(1,2,i,j),dheadmart(2,1,i,j),dheadmart(2,2,i,j),&!23
+ dtailmart(1,i,j),dtailmart(2,i,j), &
+ epsheadmart(i,j),sig0headmart(i,j), &!27
+!wdipmart = w1 , w2
+! rbornmart(i,j),rbornmart(j,i),&
+ rborn1mart(i,j),rborn2mart(i,j),&
+ (wqdipmart(k,i,j),k=1,2), &!31
+ alphapolmart(i,j),alphapolmart2(j,i), &!33
+ (alphisomart(k,i,j),k=1,4),sigiso1mart(i,j),sigiso2mart(i,j),epsintabmart(i,j),debaykapmart(i,j)
+ enddo
+ enddo
+ allocate(aa_aq_mart(-ntyp:ntyp,ntyp_molec(4)),&
+ bb_aq_mart(-ntyp:ntyp,ntyp_molec(4)))
+ do i=1,ntyp-3 ! still no phophorylated residues
+ do j=1,ntyp_molec(4)
+ if (j.eq.0) cycle
+ epsij=epsmart(i,j)
+ rrij=sigmamart(i,j)
+ rrij=rrij**expon
+ sigeps=dsign(1.0D0,epsij)
+ epsij=dabs(epsij)
+ aa_aq_mart(i,j)=epsij*rrij*rrij
+ bb_aq_mart(i,j)=-sigeps*epsij*rrij
+ enddo
+ enddo
+
+
+
+
+
+
+
+
+
+
+
if (shield_mode.gt.0) then
pi=4.0D0*datan(1.0D0)
!C VSolvSphere the volume of solving sphere
! CUTOFFF ON ELECTROSTATICS
call reada(controlcard,"R_CUT_ELE",r_cut_ele,25.0d0)
call reada(controlcard,"LAMBDA_ELE",rlamb_ele,0.3d0)
- write(iout,*) "R_CUT_ELE=",r_cut_ele
+
+ write(iout,*) "R_CUT_ELE=",r_cut_ele,rlamb_ele
call reada(controlcard,"R_CUT_MART",r_cut_mart,15.0d0)
call reada(controlcard,"LAMBDA_MART",rlamb_mart,0.3d0)
call reada(controlcard,"R_CUT_ANG",r_cut_ang,4.2d0)
+ call reada(controlcard,"DELTA",graddelta,1.0d-5)
! Lipidec parameters
call reada(controlcard,"LIPTHICK",lipthick,0.0d0)
call reada(controlcard,"LIPAQBUF",lipbufthick,0.0d0)
open (ilipbond,file=lipbondname,status='old',action='read')
call getenv_loc('LIPNONBOND',lipnonbondname)
open (ilipnonbond,file=lipnonbondname,status='old',action='read')
+ call getenv_loc('LIPPROT',lipprotname)
+ open (imartprot,file=lipprotname,status='old',action='read')
+
call getenv_loc('TUBEPAR',tubename)
open (itube,file=tubename,status='old',action='read')
call getenv_loc('IONPAR',ionname)