add_subdirectory(source/cluster/unres/src)
add_subdirectory(source/xdrfpdb/src)
add_subdirectory(source/xdrfpdb/src-M)
- add_subdirectory(source/maxlik/src_CSA)
+# add_subdirectory(source/maxlik/src_CSA)
else()
add_subdirectory(source/unres/src_MD)
add_subdirectory(source/cluster/unres/src)
add_subdirectory(source/xdrfpdb/src)
add_subdirectory(source/xdrfpdb/src-M)
- add_subdirectory(source/maxlik/src_CSA)
+# add_subdirectory(source/maxlik/src_CSA)
endif(UNRES_NA_MMCE)
& nsup,nstart_sup,nstart_seq,
& chain_length,iprzes,tabperm(maxperm,maxsym),nperm
common /from_zscore/ nz_start,nz_end,iz_sc
- double precision boxxsize,boxysize,boxzsize,enecut,sscut,sss,sssgrad
+ double precision boxxsize,boxysize,boxzsize,enecut,sscut,sss,sssgrad,
+ &buflipbot, bufliptop,bordlipbot,bordliptop,lipbufthick,lipthick
common /box/ boxxsize,boxysize,boxzsize,enecut,sscut,sss,sssgrad
+ &buflipbot, bufliptop,bordlipbot,bordliptop,lipbufthick,lipthick
+
- double precision dcdv,dxdv,dxds,gradx,gradc,gvdwc,gelc,gelc_long,
- & gvdwpp,gel_loc,gel_loc_long,gvdwc_scpp,
+ double precision dcdv,dxdv,dxds,gradx,gradc,gvdwc,gelc,gelc_long
+ & gvdwpp,gel_loc,gel_loc_long,gvdwc_scpp,gliptranc,gliptranx,
& gradx_scp,gvdwc_scp,ghpbx,ghpbc,gloc,gloc_x,dtheta,dphi,dalpha,
& domega,gscloc,gsclocx,gradcorr,gradcorr_long,gradcorr5_long,
& gradcorr6_long,gcorr6_turn_long,gvdwx
common /derivat/ dcdv(6,maxdim),dxdv(6,maxdim),dxds(6,maxres),
& gradx(3,maxres,2),gradc(3,maxres,2),gvdwx(3,maxres),
& gvdwc(3,maxres),gelc(3,maxres),gelc_long(3,maxres),
- & gvdwpp(3,maxres),gvdwc_scpp(3,maxres),
+ & gvdwpp(3,maxres),gvdwc_scpp(3,maxres),gliptranc(3,maxres),
+ & gliptranx(3,maxres),
& gradx_scp(3,maxres),gvdwc_scp(3,maxres),ghpbx(3,maxres),
- & ghpbc(3,maxres),gloc(0:maxvar,2),gradcorr(3,maxres),
+ & ghpbc(3,maxres),gloc(maxvar,2),gradcorr(3,maxres),
& gradcorr_long(3,maxres),gradcorr5_long(3,maxres),
& gradcorr6_long(3,maxres),gcorr6_turn_long(3,maxres),
& gradxorr(3,maxres),gradcorr5(3,maxres),gradcorr6(3,maxres),
& gloc_x(maxvar,2),gel_loc(3,maxres),gel_loc_long(3,maxres),
& gcorr3_turn(3,maxres),
- & gcorr4_turn(3,maxres),gcorr6_turn(3,maxres),gradb(3,maxres),
+ &gcorr4_turn(3,maxres),gcorr6_turn(3,maxres),gradb(3,maxres),
& gradbx(3,maxres),gel_loc_loc(maxvar),gel_loc_turn3(maxvar),
- & gel_loc_turn4(maxvar),gel_loc_turn6(maxvar),gcorr_loc(maxvar),
+ & gel_loc_turn4(maxvar),gel_loc_turn6(maxvar),
+ & gcorr_loc(maxvar),
& g_corr5_loc(maxvar),g_corr6_loc(maxvar),gsccorc(3,maxres),
& gsccorx(3,maxres),gsccor_loc(maxres),dtheta(3,2,maxres),
& gscloc(3,maxres),gsclocx(3,maxres),
- & dphi(3,3,maxres),dalpha(3,3,maxres),domega(3,3,maxres),nfl,icg
+ & dphi(3,3,maxres),dalpha(3,3,maxres),domega(3,3,maxres),nfl,
+ & icg
double precision derx,derx_turn
common /deriv_loc/ derx(3,5,2),derx_turn(3,5,2)
double precision dXX_C1tab(3,maxres),dYY_C1tab(3,maxres),
integer n_ene_comp,rescale_mode
common /ffield/ wsc,wscp,welec,wbond,wstrain,wtor,wtor_d,wang,
& wscloc,wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4,
- & wturn6,wvdwpp,weights(n_ene),temp0,
+ & wturn6,wvdwpp,weights(n_ene),wliptran,temp0,
& scal14,cutoff_corr,delt_corr,r0_corr,ipot,n_ene_comp,
& rescale_mode
common /potentials/ potname(5)
- double precision aa,bb,augm,aad,bad,app,bpp,ale6,ael3,ael6
+ double precision aa,bb,augm,aad,bad,app,bpp,ale6,ael3,ael6,
+ &aa_lip,bb_lip,aa_aq,bb_aq
integer expon,expon2
integer nnt,nct,nint_gr,istart,iend,itype,itel,itypro,
& ielstart,ielend,ielstart_vdw,ielend_vdw,nscp_gr,iscpstart,
& iscpend,iatsc_s,iatsc_e,
& iatel_s,iatel_e,iatscp_s,iatscp_e,iatel_s_vdw,iatel_e_vdw,
& ispp,iscp
- common /interact/aa(ntyp,ntyp),bb(ntyp,ntyp),augm(ntyp,ntyp),
+ common /interact/aa_aq(ntyp,ntyp),bb_aq(ntyp,ntyp),
+ & aa_lip(ntyp,ntyp),bb_lip(ntyp,ntyp),aa(ntyp,ntyp),bb(ntyp,ntyp),
+ & augm(ntyp,ntyp),
& aad(ntyp,2),bad(ntyp,2),app(2,2),bpp(2,2),ael6(2,2),ael3(2,2),
& expon,expon2,nnt,nct,nint_gr(maxres),istart(maxres,maxint_gr),
& iend(maxres,maxint_gr),itype(maxres),itel(maxres),itypro,
& vbldsc0(maxbondterm,ntyp),akp,
& aksc(maxbondterm,ntyp),abond0(maxbondterm,ntyp),
& distchainmax,nbondterm(ntyp)
+C 01/29/15 Lipidic parameters
+ double precision pepliptran,liptranene
+ common /lipid/ pepliptran,liptranene(ntyp)
+
C Parameter files
character*256 bondname,thetname,rotname,torname,tordname,
& fouriername,elename,sidename,scpname,sccorname,patname,
- & thetname_pdb,rotname_pdb
+ & thetname_pdb,rotname_pdb,liptranname
common /parfiles/ bondname,thetname,rotname,torname,tordname,
& fouriername,elename,sidename,scpname,sccorname,patname,
- & thetname_pdb,rotname_pdb
+ & thetname_pdb,rotname_pdb,liptranname
character*3 pot
C-----------------------------------------------------------------------
C INP - main input file
& iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,
& ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,
& iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,
- & iint_end,iphi1_start,iphi1_end,itau_start,itau_end,
+ & iint_end,iphi1_start,iphi1_end,itau_start,itau_end,ilip_start,
+ & ilip_end,
& ibond_displ(0:max_fg_procs-1),ibond_count(0:max_fg_procs-1),
& ithet_displ(0:max_fg_procs-1),ithet_count(0:max_fg_procs-1),
& iphi_displ(0:max_fg_procs-1),iphi_count(0:max_fg_procs-1),
& iint_end,iphi1_start,iphi1_end,iint_count,iint_displ,ivec_displ,
& ivec_count,iset_displ,itau_start,itau_end,
& iset_count,ibond_displ,ibond_count,ithet_displ,ithet_count,
- & iphi_displ,iphi_count,iphi1_displ,iphi1_count
+ & iphi_displ,iphi_count,iphi1_displ,iphi1_count,ilip_start,ilip_end
C Inverses of the actual virtual bond lengths
common /invlen/ vbld_inv(maxres2)
********************************************************************************
C Max. number of processors.
integer maxprocs
- parameter (maxprocs=2048)
+ parameter (maxprocs=1028)
C Max. number of fine-grain processors
integer max_fg_procs
c parameter (max_fg_procs=maxprocs)
- parameter (max_fg_procs=512)
+ parameter (max_fg_procs=256)
C Max. number of coarse-grain processors
integer max_cg_procs
parameter (max_cg_procs=maxprocs)
C Max. number of AA residues
integer maxres
- parameter (maxres=800)
+ parameter (maxres=600)
C Appr. max. number of interaction sites
integer maxres2,maxres6,mmaxres2
parameter (maxres2=2*maxres,maxres6=6*maxres)
parameter (max_pool=10)
C Number of energy components
integer n_ene,n_ene2
- parameter (n_ene=21,n_ene2=2*n_ene)
+ parameter (n_ene=22,n_ene2=2*n_ene)
C Number of threads in deformation
integer max_thread,max_thread2
parameter (max_thread=4,max_thread2=2*max_thread)
C sscale=1.0d0
C else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
C gamm=(r-(r_cut-rlamb))/rlamb
- sscale=1.0d0+r*r*(2*r-3.0d0)
+ sscalelip=1.0d0+r*r*(2*r-3.0d0)
C else
C sscale=0d0
C endif
C sscagrad=0.0d0
C else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
C gamm=(r-(r_cut-rlamb))/rlamb
- sscagrad=r*(6*r-6.0d0)
+ sscagradlip=r*(6*r-6.0d0)
C else
C sscagrad=0.0d0
C endif
C
C Calculate the SC local energy.
C
+C print *,"TU DOCHODZE?"
call esc(escloc)
c print *,"Processor",myrank," computed USC"
C
else
esccor=0.0d0
endif
+C print *,"PRZED MULIt"
c print *,"Processor",myrank," computed Usccorr"
C
C 12/1/95 Multi-body terms
C 01/27/2015 added by adasko
C the energy component below is energy transfer into lipid environment
C based on partition function
+C print *,"przed lipidami"
if (wliptran.gt.0) then
- call Eliptransfer
+ call Eliptransfer(eliptran)
endif
+C print *,"za lipidami"
#ifdef TIMING
time_enecalc=time_enecalc+MPI_Wtime()-time00
#endif
energia(17)=estr
energia(20)=Uconst+Uconst_back
energia(21)=esccor
- energia(22)=eliptrans
+ energia(22)=eliptran
c Here are the energies showed per procesor if the are more processors
c per molecule then we sum it up in sum_energy subroutine
c print *," Processor",myrank," calls SUM_ENERGY"
estr=energia(17)
Uconst=energia(20)
esccor=energia(21)
- energia(22)=eliptrans
+ eliptran=energia(22)
#ifdef SPLITELE
etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
& +wang*ebe+wtor*etors+wscloc*escloc
#ifdef MPI
include 'mpif.h'
#endif
- double precision gradbufc(3,maxres),gradbufx(3,maxres),
- & glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres)
+ double precision gradbufc(3,0:maxres),gradbufx(3,0:maxres),
+ & glocbuf(4*maxres),gradbufc_sum(3,0:maxres),gloc_scbuf(3,0:maxres)
include 'COMMON.SETUP'
include 'COMMON.IOUNITS'
include 'COMMON.FFIELD'
& wcorr6*gradcorr6_long(j,i)+
& wturn6*gcorr6_turn_long(j,i)+
& wstrain*ghpbc(j,i)
+ & +wliptran*gliptranc(j,i)
+
enddo
enddo
#else
& wcorr6*gradcorr6_long(j,i)+
& wturn6*gcorr6_turn_long(j,i)+
& wstrain*ghpbc(j,i)
+ & +wliptran*gliptranc(j,i)
enddo
enddo
#endif
estr=energia(17)
Uconst=energia(20)
esccor=energia(21)
+ eliptran=energia(22)
#ifdef SPLITELE
write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
& estr,wbond,ebe,wang,
& ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
& eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
& edihcnstr,ebr*nss,
- & Uconst,etot
+ & Uconst,eliptran,wliptran,etot
10 format (/'Virtual-chain energies:'//
& 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
& 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
& 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
& 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
& 'UCONST= ',1pE16.6,' (Constraint energy)'/
+ & 'ELT=',1pE16.6, ' WEIGHT=',1pD16.6,' (Lipid transfer energy)'/
& 'ETOT= ',1pE16.6,' (total)')
#else
write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
& ecorr,wcorr,
& ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
& eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
- & ebr*nss,Uconst,etot
+ & ebr*nss,Uconst,eliptran,wliptran,etot
10 format (/'Virtual-chain energies:'//
& 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
& 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
& 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
& 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
& 'UCONST=',1pE16.6,' (Constraint energy)'/
+ & 'ELT=',1pE16.6, ' WEIGHT=',1pD16.6,' (Lipid transfer energy)'/
& 'ETOT= ',1pE16.6,' (total)')
#endif
return
c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
eps0ij=eps(itypi,itypj)
fac=rrij**expon2
+C have you changed here?
e1=fac*fac*aa(itypi,itypj)
e2=fac*bb(itypi,itypj)
evdwij=e1+e2
rij=1.0D0/r_inv_ij
r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
fac=r_shift_inv**expon
+C have you changed here?
e1=fac*fac*aa(itypi,itypj)
e2=fac*bb(itypi,itypj)
evdwij=e_augm+e1+e2
call sc_angular
C Calculate whole angle-dependent part of epsilon and contributions
C to its derivatives
+C have you changed here?
fac=(rrij*sigsq)**expon2
e1=fac*fac*aa(itypi,itypj)
e2=fac*bb(itypi,itypj)
c---------------------------------------------------------------
rij_shift=1.0D0/rij_shift
fac=rij_shift**expon
+C here to start with
+C if (c(i,3).gt.
e1=fac*fac*aa(itypi,itypj)
e2=fac*bb(itypi,itypj)
evdwij=eps1*eps2rt*eps3rt*(e1+e2)
gg(3)=zj*fac
C Calculate angular part of the gradient.
call sc_grad
+ endif
ENDIF ! dyn_ss
enddo ! j
enddo ! iint
C
C 14/01/2014 TURN3,TUNR4 does no go under periodic boundry condition
do i=iturn3_start,iturn3_end
+ if (i.le.1) cycle
+C write(iout,*) "tu jest i",i
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
& .or. itype(i+2).eq.ntyp1
& .or. itype(i+3).eq.ntyp1
num_cont_hb(i)=num_conti
enddo
do i=iturn4_start,iturn4_end
+ if (i.le.1) cycle
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
& .or. itype(i+3).eq.ntyp1
& .or. itype(i+4).eq.ntyp1
c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
c
do i=iatel_s,iatel_e
+ if (i.le.1) cycle
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
& .or. itype(i+2).eq.ntyp1
& .or. itype(i-1).eq.ntyp1
c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
num_conti=num_cont_hb(i)
do j=ielstart(i),ielend(i)
-c write (iout,*) i,j,itype(i),itype(j)
+C write (iout,*) i,j
+ if (j.le.1) cycle
if (itype(j).eq.ntyp1.or. itype(j+1).eq.ntyp1
& .or.itype(j+2).eq.ntyp1
& .or.itype(j-1).eq.ntyp1
c & dhpb(i),dhpb1(i),forcon(i)
C 24/11/03 AL: SS bridges handled separately because of introducing a specific
C distance and angle dependent SS bond potential.
- if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
- & iabs(itype(jjj)).eq.1) then
+C if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
+C & iabs(itype(jjj)).eq.1) then
cmc if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds
if (.not.dyn_ss .and. i.le.nss) then
C 15/02/13 CC dynamic SSbond - additional check
if (ii.gt.nres
& .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
->>>>>>> f5379d3246c4bd95e946c4d35d4a1c13e329c4cb
call ssbond_ene(iii,jjj,eij)
ehpb=ehpb+2*eij
endif
end
CCC----------------------------------------------
subroutine Eliptransfer(eliptran)
+ implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
include 'COMMON.GEO'
include 'COMMON.VAR'
include 'COMMON.CONTROL'
include 'COMMON.SPLITELE'
include 'COMMON.SBRIDGE'
+C print *,"wchodze"
C structure of box:
C water
C--bordliptop-- buffore starts
C--buflipbot--- lipid ends buffore starts
C--bordlipbot--buffore ends
eliptran=0.0
- do i=1,nres
+ do i=ilip_start,ilip_end
+ if (itype(i).eq.ntyp1) cycle
+
+ positi=(mod((c(3,i)+c(3,i+1)),boxzsize))
+ if (positi.le.0) positi=positi+boxzsize
+C print *,i
C first for peptide groups
c for each residue check if it is in lipid or lipid water border area
- if ((mod(c(3,i),boxzsize).gt.bordlipbot)
- &.and.(mod(c(3,i),boxzsize).lt.bordliptop)) then
+ if ((positi.gt.bordlipbot)
+ &.and.(positi.lt.bordliptop)) then
C the energy transfer exist
- if (mod(c(3,i),boxzsize).lt.buflipbot) then
+ if (positi.lt.buflipbot) then
C what fraction I am in
fracinbuf=1.0d0-
- & ((mod(c(3,i),boxzsize)-bordlipbot)/lipbufthick)
+ & ((positi-bordlipbot)/lipbufthick)
C lipbufthick is thickenes of lipid buffore
- ssslip=sscale(fracinbuf)
+ sslip=sscalelip(fracinbuf)
ssgradlip=-sscagradlip(fracinbuf)/lipbufthick
- eliptran=eliptran+sslip
- gliptranc(3,i)=gliptranc(3,i)+ssgradlip*pepliptran
+ eliptran=eliptran+sslip*pepliptran
+ gliptranc(3,i)=gliptranc(3,i)+ssgradlip*pepliptran/2.0
+ gliptranc(3,i-1)=gliptranc(3,i-1)+ssgradlip*pepliptran/2.0
+C gliptranc(3,i-2)=gliptranc(3,i)+ssgradlip*pepliptran
+
C print *,"doing sccale for lower part"
- elseif (mod(c(3,i),boxzsize).gt.bufliptop) then
- fracinbuf=1.0d0-((bordliptop-mod(c(3,i),boxzsize))/lipbufthick)
- ssslip=sscale(fracinbuf)
+ elseif (positi.gt.bufliptop) then
+ fracinbuf=1.0d0-((bordliptop-positi)/lipbufthick)
+ sslip=sscalelip(fracinbuf)
ssgradlip=sscagradlip(fracinbuf)/lipbufthick
- eliptran=eliptran+sslip
- gliptranc(3,i)=gliptranc(3,i)+ssgradlip*pepliptran
+ eliptran=eliptran+sslip*pepliptran
+ gliptranc(3,i)=gliptranc(3,i)+ssgradlip*pepliptran/2.0d0
+ gliptranc(3,i-1)=gliptranc(3,i-1)+ssgradlip*pepliptran/2.0d0
+C gliptranc(3,i-2)=gliptranc(3,i)+ssgradlip*pepliptran
print *, "doing sscalefor top part"
else
- eliptran=eliptran+1.0d0
+ eliptran=eliptran+pepliptran
print *,"I am in true lipid"
endif
C else
C eliptran=elpitran+0.0 ! I am in water
endif
enddo
+C print *, "nic nie bylo w lipidzie?"
C now multiply all by the peptide group transfer factor
- eliptran=eliptran*pepliptran
+C eliptran=eliptran*pepliptran
C now the same for side chains
- do i=1,nres
+ do i=ilip_start,ilip_end
+ if (itype(i).eq.ntyp1) cycle
+ positi=(mod(c(3,i+nres),boxzsize))
+ if (positi.le.0) positi=positi+boxzsize
+C print *,mod(c(3,i+nres),boxzsize),bordlipbot,bordliptop
c for each residue check if it is in lipid or lipid water border area
- if ((mod(c(3,i+nres),boxzsize).gt.bordlipbot)
- & .and.(mod(c(3,i+nres),boxzsize).lt.bordliptop)) then
+C respos=mod(c(3,i+nres),boxzsize)
+ if ((positi.gt.bordlipbot)
+ & .and.(positi.lt.bordliptop)) then
C the energy transfer exist
- if (mod(c(3,i+nres),boxzsize).lt.buflipbot) then
+ if (positi.lt.buflipbot) then
fracinbuf=1.0d0-
- & ((mod(c(3,i+nres),boxzsize)-bordlipbot)/lipbufthick)
+ & ((positi-bordlipbot)/lipbufthick)
C lipbufthick is thickenes of lipid buffore
- ssslip=sscale(fracinbuf)
+ sslip=sscalelip(fracinbuf)
ssgradlip=-sscagradlip(fracinbuf)/lipbufthick
eliptran=eliptran+sslip*liptranene(itype(i))
- gliptranx(3,i)=gliptranx(3,i)+ssgradlip*liptranene(itype(i))
+ gliptranx(3,i)=gliptranx(3,i)
+ &+ssgradlip*liptranene(itype(i))/2.0d0
+ gliptranc(3,i-1)=
+ &+ssgradlip*liptranene(itype(i))
print *,"doing sccale for lower part"
- elseif (mod(c(3,i+nres),boxzsize).gt.bufliptop) then
+ elseif (positi.gt.bufliptop) then
fracinbuf=1.0d0-
- &((bordliptop-mod(c(3,i+nres),boxzsize))/lipbufthick)
- ssslip=sscale(fracinbuf)
+ &((bordliptop-positi)/lipbufthick)
+ sslip=sscalelip(fracinbuf)
ssgradlip=sscagradlip(fracinbuf)/lipbufthick
eliptran=eliptran+sslip*liptranene(itype(i))
- gliptranx(3,i)=gliptranx(3,i)+ssgradlip*liptranene(itype(i))
- print *, "doing sscalefor top part"
+ gliptranx(3,i)=gliptranx(3,i)
+ &+ssgradlip*liptranene(itype(i))/2.0d0
+ gliptranc(3,i-1)=
+ &+ssgradlip*liptranene(itype(i))
+ print *, "doing sscalefor top part",sslip,fracinbuf
else
eliptran=eliptran+liptranene(itype(i))
print *,"I am in true lipid"
endif
+ endif ! if in lipid or buffor
C else
C eliptran=elpitran+0.0 ! I am in water
enddo
-
+ return
+ end
icsa_in=40
crc for ifc error 118
icsa_pdb=42
+C Lipidic input file for parameters range 60-79
+ iliptranpar=60
+C input file for transfer sidechain and peptide group inside the
+C lipidic environment if lipid is implicite
+
+C DNA input files for parameters range 80-99
+C Suger input files for parameters range 100-119
+C All-atom input files for parameters range 120-149
C
C Set default weights of the energy terms.
C
call int_bounds(nct-nnt,ibondp_start,ibondp_end)
ibondp_start=ibondp_start+nnt
ibondp_end=ibondp_end+nnt
+ call int_bounds(nres,ilip_start,ilip_end)
+ ilip_start=ilip_start
call int_bounds1(nres-1,ivec_start,ivec_end)
c print *,"Processor",myrank,fg_rank,fg_rank1,
c & " ivec_start",ivec_start," ivec_end",ivec_end
iset_end=nres+1
iint_start=2
iint_end=nres-1
+ ilip_start=1
+ ilip_end=nres
#endif
return
end
enddo
enddo
endif
+C reading lipid parameters
+ read(iliptranpar,*) pepliptran
+ do i=1,ntyp
+ read(iliptranpar,*) liptranene(i)
+ enddo
+ close(iliptranpar)
#ifdef CRYST_THETA
C
C Read the parameters of the probability distribution/energy expression
c Cutoff range for interactions
call reada(controlcard,"R_CUT",r_cut,15.0d0)
call reada(controlcard,"LAMBDA",rlamb,0.3d0)
+ call reada(controlcard,"LIPTHICK",lipthick,0.0d0)
+ call reada(controlcard,"LIPAQBUF",lipbufthick,0.0d0)
+ if (lipthick.gt.0.0d0) then
+ bordliptop=(boxzsize+lipthick)/2.0
+ bordlipbot=bordliptop-lipthick
+C endif
+ if ((bordliptop.gt.boxzsize).or.(borlipbot.lt.0.0))
+ & write(iout,*) "WARNING WRONG SIZE OF LIPIDIC PHASE"
+ buflipbot=bordlipbot+lipbufthick
+ bufliptop=bordliptop-lipbufthick
+ if ((lipbufthick*2.0d0).gt.lipthick)
+ &write(iout,*) "WARNING WRONG SIZE OF LIP AQ BUF"
+ endif
if (me.eq.king .or. .not.out1file )
& write (iout,*) "DISTCHAINMAX",distchainmax
call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
call reada(weightcard,'TEMP0',temp0,300.0d0)
+ call reada(weightcard,'WLT',wliptran,0.0D0)
if (index(weightcard,'SOFT').gt.0) ipot=6
C 12/1/95 Added weight for the multi-body term WCORR
call reada(weightcard,'WCORRH',wcorr,1.0D0)
open (ielep,file=elename,status='old',readonly)
call getenv_loc('SIDEPAR',sidename)
open (isidep,file=sidename,status='old',readonly)
+ call getenv_loc('LIPTRANPAR',liptranname)
+ open (iliptranpar,file=liptranname,status='old',action='read')
#ifndef CRYST_SC
call getenv_loc('ROTPARPDB',rotname_pdb)
open (irotam_pdb,file=rotname_pdb,status='old',action='read')
double precision energy(0:n_ene)
double precision energy_long(0:n_ene),energy_short(0:n_ene)
double precision varia(maxvar)
-<<<<<<< HEAD
- if (indpdb.eq.0) call chainbuild
- time00=MPI_Wtime()
- print *,'dc',c(1,1)
- if (indpdb.ne.0) then
- dc(1,0)=c(1,1)
- dc(2,0)=c(2,1)
- dc(3,0)=c(3,1)
- endif
-=======
if (indpdb.eq.0) call chainbuild
#ifdef MPI
time00=MPI_Wtime()
#else
time00=tcpu()
#endif
->>>>>>> f5379d3246c4bd95e946c4d35d4a1c13e329c4cb
call chainbuild_cart
print *,'dc',dc(1,0),dc(2,0),dc(3,0)
if (split_ene) then
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