From 2430cd844f8efb76824fb6bf18a013c2ec55552f Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Thu, 19 Mar 2015 10:43:55 +0100 Subject: [PATCH] chyba dzialajacy lipid --- source/unres/src_MD-M/COMMON.SCCOR | 2 +- source/unres/src_MD-M/MD_A-MTS.F | 1 + source/unres/src_MD-M/energy_p_new_barrier.F | 13 ++++++------- source/unres/src_MD-M/initialize_p.F | 16 +++++++++++++--- source/unres/src_MD-M/parmread.F | 3 ++- 5 files changed, 23 insertions(+), 12 deletions(-) diff --git a/source/unres/src_MD-M/COMMON.SCCOR b/source/unres/src_MD-M/COMMON.SCCOR index 7952bd1..b3e6a6d 100644 --- a/source/unres/src_MD-M/COMMON.SCCOR +++ b/source/unres/src_MD-M/COMMON.SCCOR @@ -12,7 +12,7 @@ cc Parameters of the SCCOR term & nlor_sccor(-ntyp:ntyp,-ntyp:ntyp), & vlor1sccor(maxterm_sccor,20,20), & vlor2sccor(maxterm_sccor,20,20), - & vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,0:maxres2,10), + & vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,-1:maxres2,10), & dcostau(3,3,3,maxres2),dsintau(3,3,3,maxres2), & dtauangle(3,3,3,maxres2),dcosomicron(3,3,3,maxres2), & domicron(3,3,3,maxres2) diff --git a/source/unres/src_MD-M/MD_A-MTS.F b/source/unres/src_MD-M/MD_A-MTS.F index 30f6ab1..2dc00c1 100644 --- a/source/unres/src_MD-M/MD_A-MTS.F +++ b/source/unres/src_MD-M/MD_A-MTS.F @@ -230,6 +230,7 @@ c Variable time step algorithm. #endif endif if (mod(itime,ntwx).eq.0) then + write(iout,*) 'time=',itime C call check_ecartint call returnbox write (tytul,'("time",f8.2)') totT 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 931f56f..0044ec5 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -1623,7 +1623,7 @@ C what fraction I am in C lipbufthick is thickenes of lipid buffore sslipj=sscalelip(fracinbuf) ssgradlipj=-sscagradlip(fracinbuf)/lipbufthick - elseif (zi.gt.bufliptop) then + elseif (zj.gt.bufliptop) then fracinbuf=1.0d0-((bordliptop-zj)/lipbufthick) sslipj=sscalelip(fracinbuf) ssgradlipj=sscagradlip(fracinbuf)/lipbufthick @@ -1825,12 +1825,12 @@ C the energy transfer exist if (zi.lt.buflipbot) then C what fraction I am in fracinbuf=1.0d0- - & ((positi-bordlipbot)/lipbufthick) + & ((zi-bordlipbot)/lipbufthick) C lipbufthick is thickenes of lipid buffore sslipi=sscalelip(fracinbuf) ssgradlipi=-sscagradlip(fracinbuf)/lipbufthick elseif (zi.gt.bufliptop) then - fracinbuf=1.0d0-((bordliptop-positi)/lipbufthick) + fracinbuf=1.0d0-((bordliptop-zi)/lipbufthick) sslipi=sscalelip(fracinbuf) ssgradlipi=sscagradlip(fracinbuf)/lipbufthick else @@ -1893,12 +1893,12 @@ C the energy transfer exist if (zj.lt.buflipbot) then C what fraction I am in fracinbuf=1.0d0- - & ((positi-bordlipbot)/lipbufthick) + & ((zj-bordlipbot)/lipbufthick) C lipbufthick is thickenes of lipid buffore sslipj=sscalelip(fracinbuf) ssgradlipj=-sscagradlip(fracinbuf)/lipbufthick - elseif (zi.gt.bufliptop) then - fracinbuf=1.0d0-((bordliptop-positi)/lipbufthick) + elseif (zj.gt.bufliptop) then + fracinbuf=1.0d0-((bordliptop-zj)/lipbufthick) sslipj=sscalelip(fracinbuf) ssgradlipj=sscagradlip(fracinbuf)/lipbufthick else @@ -5143,7 +5143,6 @@ cgrad enddo ghpbc(k,iii)=ghpbc(k,iii)-ggg(k) enddo endif - endif enddo ehpb=0.5D0*ehpb return diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F index 17e59a8..2a6180a 100644 --- a/source/unres/src_MD-M/initialize_p.F +++ b/source/unres/src_MD-M/initialize_p.F @@ -256,20 +256,30 @@ C Initialize the bridge arrays jhpb(i)=0 enddo C Initialize correlation arrays - do i=-maxtor,maxtor + do i=1,maxres do k=1,2 b1(k,i)=0.0 b2(k,i)=0.0 b1tilde(k,i)=0.0 c b2tilde(k,i)=0.0 do j=1,2 +C CC(j,k,i)=0.0 +C Ctilde(j,k,i)=0.0 +C DD(j,k,i)=0.0 +C Dtilde(j,k,i)=0.0 + EE(j,k,i)=0.0 + enddo + enddo + enddo + do i=-maxtor,maxtor + do k=1,2 + do j=1,2 CC(j,k,i)=0.0 Ctilde(j,k,i)=0.0 DD(j,k,i)=0.0 Dtilde(j,k,i)=0.0 - EE(j,k,i)=0.0 enddo - enddo + enddo enddo C C Initialize timing. diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F index 9ba2044..5d45e14 100644 --- a/source/unres/src_MD-M/parmread.F +++ b/source/unres/src_MD-M/parmread.F @@ -1006,6 +1006,7 @@ c Dtilde(2,2,i)=0.0d0 EEold(2,1,-i)=-b(12,i)+b(13,i) EEold(1,2,-i)=-b(12,i)-b(13,i) write(iout,*) "TU DOCHODZE" + print *,"JESTEM" c ee(1,1,i)=1.0d0 c ee(2,2,i)=1.0d0 c ee(2,1,i)=0.0d0 @@ -1118,7 +1119,7 @@ C now we start reading lipid read (isidep,*,end=1161,err=1161)(epslip(i,j),j=i,ntyp) print *,"WARNING!!" do j=1,ntyp - epslip(i,j)=epslip(i,j)+0.5d0 + epslip(i,j)=epslip(i,j)+0.05d0 enddo enddo C For the GB potential convert sigma'**2 into chi' -- 1.7.9.5