X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fio_config.F90;h=5efb730665993a6840a01194bce6bc1ffae36ad4;hb=4db3a5f0b00eb4e0dc343054d4560d5e76f548f5;hp=48d2105df832b854f1f2f77c9a2c7f0577262fa7;hpb=91b9f78d94b96277537615722323ebe03cc0a014;p=unres4.git diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90 index 48d2105..5efb730 100644 --- a/source/unres/io_config.F90 +++ b/source/unres/io_config.F90 @@ -880,7 +880,7 @@ read(iion,*) msc(i,5),restok(i,5),ichargecat(i) print *,msc(i,5),restok(i,5) enddo - ip(5)=0.2 +! ip(5)=0.2 ! isc(5)=0.2 read (iion,*) ncatprotparm allocate(catprm(ncatprotparm,4)) @@ -3431,11 +3431,12 @@ !HERE THE MASS of MARTINI write(*,*) "before MARTINI PARAM" do i=1,ntyp_molec(4) - msc(i,4)=0.0d0 - mp(4)=72.0d0 + msc(i,4)=72.0d0 + mp(4)=0.0d0 isc(i,4)=0.d0 enddo ip(4)=0.0 + msc(ntyp_molec(4)+1,4)=0.1d0 !relative dielectric constant = 15 for implicit screening k_coulomb_lip=332.0d0/15.0d0 !kbond = 1250 kJ/(mol*nm*2) @@ -3513,25 +3514,25 @@ ! Ions by Aga - allocate(alphapolcat(ntyp,ntyp),epsheadcat(ntyp,ntyp),sig0headcat(ntyp,ntyp)) - allocate(alphapolcat2(ntyp,ntyp)) - allocate(sigiso1cat(ntyp,ntyp),rborn1cat(ntyp,ntyp),rborn2cat(ntyp,ntyp),sigmap1cat(ntyp,ntyp)) - allocate(sigmap2cat(ntyp,ntyp),sigiso2cat(ntyp,ntyp)) - allocate(chis1cat(ntyp,ntyp),chis2cat(ntyp,ntyp),wquadcat(ntyp,ntyp),chipp1cat(ntyp,ntyp),chipp2cat(ntyp,ntyp)) - allocate(epsintabcat(ntyp,ntyp)) - allocate(dtailcat(2,ntyp,ntyp)) - allocate(alphasurcat(4,ntyp,ntyp),alphisocat(4,ntyp,ntyp)) - allocate(wqdipcat(2,ntyp,ntyp)) - allocate(wstatecat(4,ntyp,ntyp)) - allocate(dheadcat(2,2,ntyp,ntyp)) - allocate(nstatecat(ntyp,ntyp)) - allocate(debaykapcat(ntyp,ntyp)) - - if (.not.allocated(epscat)) allocate (epscat(0:ntyp1,0:ntyp1)) - if (.not.allocated(sigmacat)) allocate(sigmacat(0:ntyp1,0:ntyp1)) + allocate(alphapolcat(ntyp,-1:ntyp_molec(5)),epsheadcat(ntyp,-1:ntyp_molec(5)),sig0headcat(ntyp,-1:ntyp_molec(5))) + allocate(alphapolcat2(ntyp,-1:ntyp_molec(5))) + allocate(sigiso1cat(ntyp,-1:ntyp_molec(5)),rborn1cat(ntyp,-1:ntyp_molec(5)),rborn2cat(ntyp,-1:ntyp_molec(5)),sigmap1cat(ntyp,-1:ntyp_molec(5))) + allocate(sigmap2cat(ntyp,-1:ntyp_molec(5)),sigiso2cat(ntyp,-1:ntyp_molec(5))) + allocate(chis1cat(ntyp,-1:ntyp_molec(5)),chis2cat(ntyp,-1:ntyp_molec(5)),wquadcat(ntyp,-1:ntyp_molec(5)),chipp1cat(ntyp,-1:ntyp_molec(5)),chipp2cat(ntyp,-1:ntyp_molec(5))) + allocate(epsintabcat(ntyp,-1:ntyp_molec(5))) + allocate(dtailcat(2,ntyp,-1:ntyp_molec(5))) + allocate(alphasurcat(4,ntyp,-1:ntyp_molec(5)),alphisocat(4,ntyp,-1:ntyp_molec(5))) + allocate(wqdipcat(2,ntyp,-1:ntyp_molec(5))) + allocate(wstatecat(4,ntyp,-1:ntyp_molec(5))) + allocate(dheadcat(2,2,ntyp,-1:ntyp_molec(5))) + allocate(nstatecat(ntyp,-1:ntyp_molec(5))) + allocate(debaykapcat(ntyp,-1:ntyp_molec(5))) + + if (.not.allocated(epscat)) allocate (epscat(0:ntyp1,-1:ntyp1)) + if (.not.allocated(sigmacat)) allocate(sigmacat(0:ntyp1,-1:ntyp1)) ! if (.not.allocated(chicat)) allocate(chicat(ntyp1,ntyp1)) !(ntyp,ntyp) - if (.not.allocated(chi1cat)) allocate(chi1cat(ntyp1,ntyp1)) !(ntyp,ntyp) - if (.not.allocated(chi2cat)) allocate(chi2cat(ntyp1,ntyp1)) !(ntyp,ntyp) + if (.not.allocated(chi1cat)) allocate(chi1cat(ntyp1,-1:ntyp1)) !(ntyp,ntyp) + if (.not.allocated(chi2cat)) allocate(chi2cat(ntyp1,-1:ntyp1)) !(ntyp,ntyp) if (.not.allocated(ichargecat))& @@ -3556,28 +3557,29 @@ ! mp(5)=0.2 pstok(5)=3.0 !DIR$ NOUNROLL - do j=1,ntyp_molec(5)-1 ! this is without Zn will be modified for ALL tranistion metals + do j=-1,ntyp_molec(5)-1 ! this is without Zn will be modified for ALL tranistion metals + if (j.eq.0) cycle do i=1,ntyp ! do j=1,ntyp_molec(5) ! write (*,*) "Im in ALAB", i, " ", j read(iion,*) & epscat(i,j),sigmacat(i,j), & ! chicat(i,j),chicat(j,i),chippcat(i,j),chippcat(j,i), & - chi1cat(i,j),chi2cat(i,j),chipp1cat(i,j),chipp2cat(i,j), & + chi1cat(i,j),chi2cat(i,j),chipp1cat(i,j),chipp2cat(i,j), & !6 - (alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j),& + (alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j),&!12 ! chiscat(i,j),chiscat(j,i), & chis1cat(i,j),chis2cat(i,j), & - nstatecat(i,j),(wstatecat(k,i,j),k=1,4), & !5 w tej lini - 1 integer pierwszy - dheadcat(1,1,i,j),dheadcat(1,2,i,j),dheadcat(2,1,i,j),dheadcat(2,2,i,j),& + nstatecat(i,j),(wstatecat(k,i,j),k=1,4), & !19 !5 w tej lini - 1 integer pierwszy + dheadcat(1,1,i,j),dheadcat(1,2,i,j),dheadcat(2,1,i,j),dheadcat(2,2,i,j),&!23 dtailcat(1,i,j),dtailcat(2,i,j), & - epsheadcat(i,j),sig0headcat(i,j), & + epsheadcat(i,j),sig0headcat(i,j), &!27 !wdipcat = w1 , w2 ! rborncat(i,j),rborncat(j,i),& rborn1cat(i,j),rborn2cat(i,j),& - (wqdipcat(k,i,j),k=1,2), & - alphapolcat(i,j),alphapolcat2(j,i), & + (wqdipcat(k,i,j),k=1,2), &!31 + alphapolcat(i,j),alphapolcat2(j,i), &!33 (alphisocat(k,i,j),k=1,4),sigiso1cat(i,j),sigiso2cat(i,j),epsintabcat(i,j),debaykapcat(i,j) if (chi1cat(i,j).gt.0.9) write (*,*) "WTF ANISO", i,j, chi1cat(i,j) @@ -3615,9 +3617,11 @@ END DO END DO - allocate(aa_aq_cat(-ntyp:ntyp,ntyp),bb_aq_cat(-ntyp:ntyp,ntyp)) + allocate(aa_aq_cat(-ntyp:ntyp,-1:ntyp_molec(5)),& + bb_aq_cat(-ntyp:ntyp,-1:ntyp_molec(5))) do i=1,ntyp - do j=1,ntyp_molec(5) + do j=-1,ntyp_molec(5) + if (j.eq.0) cycle epsij=epscat(i,j) rrij=sigmacat(i,j) rrij=rrij**expon