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small chanegs in nanotube + working wham for lipid
[unres.git]
/
source
/
unres
/
src_MD-M
/
energy_p_new_barrier.F
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
1390fe3
..
e3a17dd
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-4647,8
+4647,8
@@
c & a33*gmuji2(4)
#endif
cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
#endif
cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
- if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
- & 'eelloc',i,j,eel_loc_ij
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3,2f7.3)')
+ & 'eelloc',i,j,eel_loc_ij,a22*muij(1),a23*muij(2)
c if (eel_loc_ij.ne.0)
c & write (iout,'(a4,2i4,8f9.5)')'chuj',
c & i,j,a22,muij(1),a23,muij(2),a32,muij(3),a33,muij(4)
c if (eel_loc_ij.ne.0)
c & write (iout,'(a4,2i4,8f9.5)')'chuj',
c & i,j,a22,muij(1),a23,muij(2),a32,muij(3),a33,muij(4)
@@
-12611,17
+12611,17
@@
C now calculate distance from center of tube and direction vectors
zmin=boxzsize
do j=-1,1
zmin=boxzsize
do j=-1,1
- vectube(1)=mod((c(1,i)+c(1,i+1))/2.0d0,boxxsize)
+ vectube(1)=dmod((c(1,i)+c(1,i+1))/2.0d0,boxxsize)
vectube(1)=vectube(1)+boxxsize*j
vectube(1)=vectube(1)+boxxsize*j
- vectube(2)=mod((c(2,i)+c(2,i+1))/2.0d0,boxysize)
+ vectube(2)=dmod((c(2,i)+c(2,i+1))/2.0d0,boxysize)
vectube(2)=vectube(2)+boxysize*j
vectube(2)=vectube(2)+boxysize*j
- vectube(3)=mod((c(3,i)+c(3,i+1))/2.0d0,boxzsize)
+ vectube(3)=dmod((c(3,i)+c(3,i+1))/2.0d0,boxzsize)
vectube(3)=vectube(3)+boxzsize*j
vectube(3)=vectube(3)+boxzsize*j
- xminact=abs(vectube(1)-tubecenter(1))
- yminact=abs(vectube(2)-tubecenter(2))
- zminact=abs(vectube(3)-tubecenter(3))
+ xminact=dabs(vectube(1)-tubecenter(1))
+ yminact=dabs(vectube(2)-tubecenter(2))
+ zminact=dabs(vectube(3)-tubecenter(3))
if (xmin.gt.xminact) then
xmin=xminact
if (xmin.gt.xminact) then
xmin=xminact
@@
-12674,13
+12674,13
@@
C go to 667
enecavtube(i)=0.0
faccav=0.0
else
enecavtube(i)=0.0
faccav=0.0
else
- denominator=(1.0+dcavtubpep*rdiff6*rdiff6)
+ denominator=(1.0d0+dcavtubpep*rdiff6*rdiff6)
enecavtube(i)=
enecavtube(i)=
- & (bcavtubpep*rdiff+acavtubpep*sqrt(rdiff)+ccavtubpep)
+ & (bcavtubpep*rdiff+acavtubpep*dsqrt(rdiff)+ccavtubpep)
& /denominator
enecavtube(i)=0.0
& /denominator
enecavtube(i)=0.0
- faccav=((bcavtubpep*1.0d0+acavtubpep/2.0d0/sqrt(rdiff))
- & *denominator-(bcavtubpep*rdiff+acavtubpep*sqrt(rdiff)
+ faccav=((bcavtubpep*1.0d0+acavtubpep/2.0d0/dsqrt(rdiff))
+ & *denominator-(bcavtubpep*rdiff+acavtubpep*dsqrt(rdiff)
& +ccavtubpep)*rdiff6**2.0d0/rdiff*dcavtubpep*12.0d0)
& /denominator**2.0d0
C faccav=0.0
& +ccavtubpep)*rdiff6**2.0d0/rdiff*dcavtubpep*12.0d0)
& /denominator**2.0d0
C faccav=0.0
@@
-12701,7
+12701,7
@@
C now direction of gg_tube vector
enddo
do i=itube_start,itube_end
enddo
do i=itube_start,itube_end
- enecavtube(i)=0.0
+ enecavtube(i)=0.0d0
C Lets not jump over memory as we use many times iti
iti=itype(i)
C lets ommit dummy atoms for now
C Lets not jump over memory as we use many times iti
iti=itype(i)
C lets ommit dummy atoms for now
@@
-12713,17
+12713,17
@@
C .or.(iti.eq.10)
ymin=boxysize
zmin=boxzsize
do j=-1,1
ymin=boxysize
zmin=boxzsize
do j=-1,1
- vectube(1)=mod((c(1,i+nres)),boxxsize)
+ vectube(1)=dmod((c(1,i+nres)),boxxsize)
vectube(1)=vectube(1)+boxxsize*j
vectube(1)=vectube(1)+boxxsize*j
- vectube(2)=mod((c(2,i+nres)),boxysize)
+ vectube(2)=dmod((c(2,i+nres)),boxysize)
vectube(2)=vectube(2)+boxysize*j
vectube(2)=vectube(2)+boxysize*j
- vectube(3)=mod((c(3,i+nres)),boxzsize)
+ vectube(3)=dmod((c(3,i+nres)),boxzsize)
vectube(3)=vectube(3)+boxzsize*j
vectube(3)=vectube(3)+boxzsize*j
- xminact=abs(vectube(1)-tubecenter(1))
- yminact=abs(vectube(2)-tubecenter(2))
- zminact=abs(vectube(3)-tubecenter(3))
+ xminact=dabs(vectube(1)-tubecenter(1))
+ yminact=dabs(vectube(2)-tubecenter(2))
+ zminact=dabs(vectube(3)-tubecenter(3))
if (xmin.gt.xminact) then
xmin=xminact
if (xmin.gt.xminact) then
xmin=xminact
@@
-12772,16
+12772,16
@@
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) then
C go to 667
C Now cavity term E=a(x+bsqrt(x)+c)/(1+dx^12)
if (acavtub(iti).eq.0.0d0) then
C go to 667
- enecavtube(i+nres)=0.0
- faccav=0.0
+ enecavtube(i+nres)=0.0d0
+ faccav=0.0d0
else
else
- denominator=(1.0+dcavtub(iti)*rdiff6*rdiff6)
+ denominator=(1.0d0+dcavtub(iti)*rdiff6*rdiff6)
enecavtube(i+nres)=
enecavtube(i+nres)=
- & (bcavtub(iti)*rdiff+acavtub(iti)*sqrt(rdiff)+ccavtub(iti))
+ & (bcavtub(iti)*rdiff+acavtub(iti)*dsqrt(rdiff)+ccavtub(iti))
& /denominator
C enecavtube(i)=0.0
& /denominator
C enecavtube(i)=0.0
- faccav=((bcavtub(iti)*1.0d0+acavtub(iti)/2.0d0/sqrt(rdiff))
- & *denominator-(bcavtub(iti)*rdiff+acavtub(iti)*sqrt(rdiff)
+ faccav=((bcavtub(iti)*1.0d0+acavtub(iti)/2.0d0/dsqrt(rdiff))
+ & *denominator-(bcavtub(iti)*rdiff+acavtub(iti)*dsqrt(rdiff)
& +ccavtub(iti))*rdiff6**2.0d0/rdiff*dcavtub(iti)*12.0d0)
& /denominator**2.0d0
C faccav=0.0
& +ccavtub(iti))*rdiff6**2.0d0/rdiff*dcavtub(iti)*12.0d0)
& /denominator**2.0d0
C faccav=0.0