- 1 0.286 4.508 1.491 -0.238 -2.215 3.922E-14 ! Cys\r 2 4.173 4.136 -143.035 28.494 180.705 1.086E-10 ! Met\r 1 10.793 4.152 -250.420 48.235 328.091 7.237E-11 ! Phe\r 2 9.872 3.799 -308.062 62.468 382.714 3.262E-10 ! Ile\r 2 12.025 4.056 -448.084 90.596 559.212 2.482E-10 ! Leu\r 1 3.929 3.894 -241.329 50.844 288.017 6.165E-10 ! Val\r 2 0.285 5.797 738.577 -155.331 -884.672 3.662E-09 ! Trp\r 1 29.509 4.046 -648.094 126.324 840.706 1.297E-10 ! Tyr\r 1 0.058 4.710 0.612 -0.108 -0.790 -3.640E-14 ! Ala\r 0 0.000 0.000 0.000 0.000 0.000 0.000E+00 ! Gly\r 1 163.545 1.976 -5996.349 1676.896 5422.473 5.557E-13 ! Thr\r 1 158.959 1.810 -8243.740 2491.600 6900.467 1.632E-11 ! Ser\r 3 1.582 3.601 673.244 -173.206 -646.238 4.709E-08 ! Gln\r 1 7.354 3.256 -485.919 112.979 530.772 9.510E-16 ! Asn\r 3 25.379 2.776 -729.290 168.012 800.982 2.274E-16 ! Glu\r 1 25.969 2.505 -711.633 167.698 761.605 8.831E-16 ! Asp\r 1 6.267 3.952 -176.750 35.322 222.723 1.641E-10 ! His\r 3 0.755 4.649 6.176 -0.945 -9.823 1.249E-13 ! Arg\r 3 0.001 8.312 2.122 0.132 -6.640 3.808E-11 ! Lys\r 1 0.000 0.000 0.000 0.000 0.000 0.000E+00 ! Pro\r
\ No newline at end of file
+ 0.058 4.710 0.00 ! Pep
+ 0.286 4.508 1.491 -0.238 -2.215 3.922E-14 0.00 ! Cys
+ 4.173 4.136 -143.035 28.494 180.705 1.086E-10 0.00 ! Met
+ 10.793 4.152 -250.420 48.235 328.091 7.237E-11 0.00 ! Phe
+ 9.872 3.799 -308.062 62.468 382.714 3.262E-10 0.00 ! Ile
+ 12.025 4.056 -448.084 90.596 559.212 2.482E-10 0.00 ! Leu
+ 3.929 3.894 -241.329 50.844 288.017 6.165E-10 0.00 ! Val
+ 0.285 5.797 738.577 -155.331 -884.672 3.662E-09 0.00 ! Trp
+ 29.509 4.046 -648.094 126.324 840.706 1.297E-10 0.00 ! Tyr
+ 0.058 4.710 0.612 -0.108 -0.790 -3.640E-14 0.00 ! Ala
+ 0.000 0.000 0.000 0.000 0.000 0.000E+00 0.00 ! Gly
+ 163.545 1.976 -5996.349 1676.896 5422.473 5.557E-13 0.00 ! Thr
+ 158.959 1.810 -8243.740 2491.600 6900.467 1.632E-11 0.00 ! Ser
+ 1.582 3.601 673.244 -173.206 -646.238 4.709E-08 0.00 ! Gln
+ 7.354 3.256 -485.919 112.979 530.772 9.510E-16 0.00 ! Asn
+ 25.379 2.776 -729.290 168.012 800.982 2.274E-16 0.00 ! Glu
+ 25.969 2.505 -711.633 167.698 761.605 8.831E-16 0.00 ! Asp
+ 6.267 3.952 -176.750 35.322 222.723 1.641E-10 0.00 ! His
+ 0.755 4.649 6.176 -0.945 -9.823 1.249E-13 0.00 ! Arg
+ 0.001 8.312 2.122 0.132 -6.640 3.808E-11 0.00 ! Lys
+ 0.000 0.000 0.000 0.000 0.000 0.000E+00 0.00 ! Pro
+ 0.000 0.000 0.000 0.000 0.000 0.000E+00 0.00 ! Pro
+ 0.000 0.000 0.000 0.000 0.000 0.000E+00 0.00 ! Pro
+ 0.000 0.000 0.000 0.000 0.000 0.000E+00 0.00 ! Pro
+ 0.000 0.000 0.000 0.000 0.000 0.000E+00 0.00 ! Pro
--- /dev/null
+ 0.058 4.710 0.00 ! Pep
+ 0.174 4.496 2.222 -0.393 -3.104 -1.392E-12 0.0 ! Cys
+ 4.173 4.136 -143.035 28.494 180.705 1.086E-10 0.0 ! Met
+ 10.793 4.152 -250.420 48.235 328.091 7.237E-11 0.0 ! Phe
+ 9.872 3.799 -308.062 62.468 382.714 3.262E-10 0.0 ! Ile
+ 12.025 4.056 -448.084 90.596 559.212 2.482E-10 0.0 ! Leu
+ 3.929 3.894 -241.329 50.844 288.017 6.165E-10 0.0 ! Val
+ 0.285 5.797 738.577 -155.331 -884.672 3.662E-09 0.0 ! Trp
+ 29.509 4.046 -648.094 126.324 840.706 1.297E-10 0.0 ! Tyr
+ 0.142 4.512 2.390 -0.478 -2.867 -3.237E-12 0.0 ! Ala
+ 0.000 0.000 0.000 0.000 0.000 0.000E+00 0.0 ! Gly
+163.545 1.976 -5996.349 1676.896 5422.473 7.455E-07 0.0 ! Thr
+158.959 1.810 -8243.740 2491.600 6900.467 4.040E-06 0.0 ! Ser
+ 1.582 3.601 673.244 -173.206 -646.238 4.709E-08 0.0 ! Gln
+ 14.079 3.023 -693.399 159.850 741.239 2.726E-06 0.0 ! Asn
+ 19.146 2.797 -579.951 133.066 639.665 1.702E-08 0.0 ! Glu
+ 19.992 2.515 -576.973 134.999 621.292 3.119E-08 0.0 ! Asp
+ 6.267 3.952 -176.750 35.322 222.723 1.641E-10 0.0 ! His
+ 0.755 4.649 6.176 -0.945 -9.823 1.249E-13 0.0 ! Arg
+ 0.112 5.414 8.877 -1.471 -13.249 -2.915E-13 0.0 ! Lys
+ 0.000 0.000 0.000 0.000 0.000 0.000E+00 0.0 ! Pro
+ 0.000 0.000 0.000 0.000 0.000 0.000E+00 0.00 ! Pro
+ 0.000 0.000 0.000 0.000 0.000 0.000E+00 0.00 ! Pro
+ 0.000 0.000 0.000 0.000 0.000 0.000E+00 0.00 ! Pro
+ 0.000 0.000 0.000 0.000 0.000 0.000E+00 0.00 ! Pro
sc_aa_tube=sc_aa_tube_par(iti)
sc_bb_tube=sc_bb_tube_par(iti)
enetube(i+nres)=sc_aa_tube/rdiff6**2.0d0+sc_bb_tube/rdiff6
+C enetube(i+nres)=0.0d0
C pep_aa_tube and pep_bb_tube are precomputed values A=4eps*sigma^12 B=4eps*sigma^6
C now we calculate gradient
fac=-12.0d0*sc_aa_tube/rdiff6**2.0d0/rdiff-
& 6.0d0*sc_bb_tube/rdiff6/rdiff
+C fac=0.0
C now direction of gg_tube vector
C Now cavity term E=a(x+bsqrt(x)+c)/(1+dx^12)
- if (acavtub(iti).eq.0.0d0) go to 667
+ if (acavtub(iti).eq.0.0d0) then
+C go to 667
+ enecavtube(i)=0.0
+ faccav=0.0
+ else
denominator=(1.0+dcavtub(iti)*rdiff6*rdiff6)
enecavtube(i)=
- & acavtub(iti)*(rdiff+bcavtub(iti)*sqrt(rdiff)+ccavtub(iti))
+ & (bcavtub(iti)*rdiff+acavtub(iti)*sqrt(rdiff)+ccavtub(iti))
& /denominator
- faccav=(acavtub(iti)*(1.0+bcavtub(iti)/2.0/sqrt(rdiff))
- & *denominator-acavtub(iti)*(rdiff+bcavtub(iti)*sqrt(rdiff)
- & +ccavtub(iti))*rdiff6**2.0d0/rdiff*dcavtub(iti))
+C enecavtube(i)=0.0
+ faccav=((bcavtub(iti)*1.0d0+acavtub(iti)/2.0d0/sqrt(rdiff))
+ & *denominator-(bcavtub(iti)*rdiff+acavtub(iti)*sqrt(rdiff)
+ & +ccavtub(iti))*rdiff6**2.0d0/rdiff*dcavtub(iti)*12.0d0)
& /denominator**2.0d0
+C faccav=0.0
fac=fac+faccav
- 667 continue
+C 667 continue
+ endif
+ print *,"TUT",i,iti,rdiff,rdiff6,acavtub(iti),denominator,
+ & enecavtube(i),faccav
+ print *,"licz=",
+ & (bcavtub(iti)*rdiff+acavtub(iti)*sqrt(rdiff)+ccavtub(iti))
+ print *,"finene=",enetube(i+nres)+enecavtube(i)
do j=1,3
gg_tube_SC(j,i)=gg_tube_SC(j,i)+vectube(j)*fac
gg_tube(j,i-1)=gg_tube(j,i-1)+vectube(j)*fac
do i=itube_start,itube_end
- Etube=Etube+enetube(i)+enetube(i+nres)
+ Etube=Etube+enetube(i)+enetube(i+nres)+enecavtube(i)
enddo
C print *,"ETUBE", etube
return
pep_bb_tube=-sigeps*4.0d0*epspeptube*sigmapeptube
write(iout,*) pep_aa_tube,pep_bb_tube,tubetranenepep
do i=1,ntyp
- read(itube,*) epssctube,sigmasctube,tubetranene(i)
+ read(itube,*) epssctube,sigmasctube,acavtub(i),bcavtub(i),
+ & ccavtub(i),dcavtub(i),tubetranene(i)
sigmasctube=sigmasctube**6
sigeps=dsign(1.0D0,epssctube)
epssctube=dabs(epssctube)