cmc
c if (dyn_ss) call dyn_set_nss
-c print *,"Processor",myrank," computed USCSC"
+C print *,"Processor",myrank," computed USCSC"
#ifdef TIMING
time01=MPI_Wtime()
#endif
enddo
#endif
endif
-c print *,"Processor",myrank," left VEC_AND_DERIV"
+C print *,"Processor",myrank," left VEC_AND_DERIV"
if (ipot.lt.6) then
#ifdef SPLITELE
if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
eello_turn4=0.0d0
endif
else
- write (iout,*) "Soft-spheer ELEC potential"
+C write (iout,*) "Soft-spheer ELEC potential"
c call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
c & eello_turn4)
endif
-c print *,"Processor",myrank," computed UELEC"
+C print *,"Processor",myrank," computed UELEC"
C
C Calculate excluded-volume interaction energy between peptide groups
C and side chains.
C
C Calculate the disulfide-bridge and other energy and the contributions
C from other distance constraints.
-cd print *,'Calling EHPB'
+C print *,'Calling EHPB'
call edis(ehpb)
-cd print *,'EHPB exitted succesfully.'
+C print *,'EHPB exitted succesfully.'
C
C Calculate the virtual-bond-angle energy.
C
ebe=0
ethetacnstr=0
endif
-c print *,"Processor",myrank," computed UB"
+C print *,"Processor",myrank," computed UB"
C
C Calculate the SC local energy.
C
C print *,"TU DOCHODZE?"
call esc(escloc)
-c print *,"Processor",myrank," computed USC"
+C print *,"Processor",myrank," computed USC"
C
C Calculate the virtual-bond torsional energy.
C
etors=0
edihcnstr=0
endif
-c print *,"Processor",myrank," computed Utor"
+C print *,"Processor",myrank," computed Utor"
C
C 6/23/01 Calculate double-torsional energy
C
else
etors_d=0
endif
-c print *,"Processor",myrank," computed Utord"
+C print *,"Processor",myrank," computed Utord"
C
C 21/5/07 Calculate local sicdechain correlation energy
C
esccor=0.0d0
endif
C print *,"PRZED MULIt"
-c print *,"Processor",myrank," computed Usccorr"
+C print *,"Processor",myrank," computed Usccorr"
C
C 12/1/95 Multi-body terms
C
c & (zmedi.lt.((-0.5d0)*boxzsize))) then
c go to 196
c endif
- xmedi=mod(xmedi,boxxsize)
+ xmedi=dmod(xmedi,boxxsize)
if (xmedi.lt.0) xmedi=xmedi+boxxsize
- ymedi=mod(ymedi,boxysize)
+ ymedi=dmod(ymedi,boxysize)
if (ymedi.lt.0) ymedi=ymedi+boxysize
- zmedi=mod(zmedi,boxzsize)
+ zmedi=dmod(zmedi,boxzsize)
if (zmedi.lt.0) zmedi=zmedi+boxzsize
- zmedi2=mod(zmedi,boxzsize)
+ zmedi2=dmod(zmedi,boxzsize)
if (zmedi2.lt.0) zmedi2=zmedi2+boxzsize
if ((zmedi2.gt.bordlipbot)
&.and.(zmedi2.lt.bordliptop)) then
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
- xmedi=mod(xmedi,boxxsize)
+ xmedi=dmod(xmedi,boxxsize)
if (xmedi.lt.0) xmedi=xmedi+boxxsize
- ymedi=mod(ymedi,boxysize)
+ ymedi=dmod(ymedi,boxysize)
if (ymedi.lt.0) ymedi=ymedi+boxysize
- zmedi=mod(zmedi,boxzsize)
+ zmedi=dmod(zmedi,boxzsize)
if (zmedi.lt.0) zmedi=zmedi+boxzsize
if ((zmedi.gt.bordlipbot)
&.and.(zmedi.lt.bordliptop)) then
enddo
enddo
if (isubchap.eq.1) then
+C print *,i,j
xj=xj_temp-xmedi
yj=yj_temp-ymedi
zj=zj_temp-zmedi
C Lipidic part for lipscale
gelc_long(3,j)=gelc_long(3,j)+
& ssgradlipj*eesij/2.0d0*lipscale**2
-
+C if ((ssgradlipj*eesij/2.0d0*lipscale**2).ne.0.0 )
+C & write(iout,*) "WTF",j
gelc_long(3,i)=gelc_long(3,i)+
& ssgradlipi*eesij/2.0d0*lipscale**2
+C if ((ssgradlipi*eesij/2.0d0*lipscale**2).ne.0.0 )
+C & write(iout,*) "WTF",i
+
*
* Loop over residues i+1 thru j-1.
*
&*((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
C Cartesian derivatives
+!DIR$ UNROLL(0)
do l=1,3
c ghalf1=0.5d0*agg(l,1)
c ghalf2=0.5d0*agg(l,2)
include 'COMMON.CONTROL'
include 'COMMON.SPLITELE'
dimension ggg(3)
+ integer xshift,yshift,zshift
evdw2=0.0D0
evdw2_14=0.0d0
c print *,boxxsize,boxysize,boxzsize,'wymiary pudla'
c time11=dexp(-2*time)
c time12=1.0d0
etheta=0.0D0
-c write (*,'(a,i2)') 'EBEND ICG=',icg
+C write (*,'(a,i2)') 'EBEND ICG=',icg
do i=ithet_start,ithet_end
+ if (i.le.2) cycle
if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
& .or.itype(i).eq.ntyp1) cycle
C Zero the energy function and its derivative at 0 or pi.
ichir22=isign(1,itype(i))
endif
- if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
+ if (i.gt.3 ) then
+ if (itype(i-3).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
y(1)=0.0D0
y(2)=0.0D0
endif
+ else
+ y(1)=0.0D0
+ y(2)=0.0D0
+ endif
+
if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)
logical lprn /.false./, lprn1 /.false./
etheta=0.0D0
do i=ithet_start,ithet_end
+ if (i.le.2) cycle
c print *,i,itype(i-1),itype(i),itype(i-2)
C if (itype(i-1).eq.ntyp1) cycle
if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
sinkt(k)=dsin(k*theti2)
enddo
C print *,ethetai
- if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
+ if (i.gt.3) then
+ if (itype(i-3).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
sinph1(k)=0.0d0
enddo
endif
+ else
+ phii=0.0d0
+ do k=1,nsingle
+ ityp1=ithetyp((itype(i-2)))
+ cosph1(k)=0.0d0
+ sinph1(k)=0.0d0
+ enddo
+ endif
+
if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)
eliptran=0.0
do i=ilip_start,ilip_end
C do i=1,1
- if (itype(i).eq.ntyp1) cycle
+ if ((itype(i).eq.ntyp1).or.(itype(i+1).eq.ntyp1).or.(i.eq.nres))
+ & cycle
positi=(mod(((c(3,i)+c(3,i+1))/2.0d0),boxzsize))
if (positi.le.0.0) 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
C respos=mod(c(3,i+nres),boxzsize)
- print *,positi,bordtubebot,buftubebot,bordtubetop
+C print *,positi,bordtubebot,buftubebot,bordtubetop
if ((positi.gt.bordtubebot)
& .and.(positi.lt.bordtubetop)) then
C the energy transfer exist
C lipbufthick is thickenes of lipid buffore
sstube=sscalelip(fracinbuf)
ssgradtube=-sscagradlip(fracinbuf)/tubebufthick
- print *,ssgradtube, sstube,tubetranene(itype(i))
+C print *,ssgradtube, sstube,tubetranene(itype(i))
enetube(i)=enetube(i)+sstube*tubetranenepep
C gg_tube_SC(3,i)=gg_tube_SC(3,i)
C &+ssgradtube*tubetranene(itype(i))
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
C respos=mod(c(3,i+nres),boxzsize)
- print *,positi,bordtubebot,buftubebot,bordtubetop
+C print *,positi,bordtubebot,buftubebot,bordtubetop
+
if ((positi.gt.bordtubebot)
& .and.(positi.lt.bordtubetop)) then
C the energy transfer exist
C lipbufthick is thickenes of lipid buffore
sstube=sscalelip(fracinbuf)
ssgradtube=-sscagradlip(fracinbuf)/tubebufthick
- print *,ssgradtube, sstube,tubetranene(itype(i))
+C print *,ssgradtube, sstube,tubetranene(itype(i))
enetube(i+nres)=enetube(i+nres)+sstube*tubetranene(itype(i))
C gg_tube_SC(3,i)=gg_tube_SC(3,i)
C &+ssgradtube*tubetranene(itype(i))