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bugfix w whamie w parmreadzie
author
Adam Sieradzan
<adasko@piasek2.(none)>
Thu, 6 Dec 2012 12:19:21 +0000
(13:19 +0100)
committer
Adam Sieradzan
<adasko@piasek2.(none)>
Thu, 6 Dec 2012 12:19:21 +0000
(13:19 +0100)
source/unres/src_MD-M/energy_p_new_barrier.F
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source/unres/src_MD-M/parmread.F
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source/wham/src-M/energy_p_new.F
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source/wham/src-M/molread_zs.F
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source/wham/src-M/parmread.F
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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
e435753
..
97986d2
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-2938,7
+2938,9
@@
cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
cd & xmedi,ymedi,zmedi,xj,yj,zj
if (energy_dec) then
cd & xmedi,ymedi,zmedi,xj,yj,zj
if (energy_dec) then
- write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
+ write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)')
+ &'evdw1',i,j,evdwij
+ &,iteli,itelj,aaa,evdw1
write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
endif
write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
endif
diff --git
a/source/unres/src_MD-M/parmread.F
b/source/unres/src_MD-M/parmread.F
index
61b17cc
..
44998e3
100644
(file)
--- a/
source/unres/src_MD-M/parmread.F
+++ b/
source/unres/src_MD-M/parmread.F
@@
-940,8
+940,10
@@
C
bpp (i,j)=-2.0D0*epp(i,j)*rri
ael6(i,j)=elpp6(i,j)*4.2D0**6
ael3(i,j)=elpp3(i,j)*4.2D0**3
bpp (i,j)=-2.0D0*epp(i,j)*rri
ael6(i,j)=elpp6(i,j)*4.2D0**6
ael3(i,j)=elpp3(i,j)*4.2D0**3
+c lprint=.true.
if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
& ael6(i,j),ael3(i,j)
if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
& ael6(i,j),ael3(i,j)
+c lprint=.false.
enddo
enddo
C
enddo
enddo
C
@@
-1140,7
+1142,7
@@
C
bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6
bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6
enddo
bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6
bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6
enddo
- lprint=.true.
+c lprint=.true.
if (lprint) then
write (iout,*) "Parameters of SC-p interactions:"
do i=1,ntyp
if (lprint) then
write (iout,*) "Parameters of SC-p interactions:"
do i=1,ntyp
@@
-1148,7
+1150,7
@@
C
& eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
enddo
endif
& eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
enddo
endif
- lprint=.false.
+c lprint=.false.
#endif
C
C Define the constants of the disulfide bridge
#endif
C
C Define the constants of the disulfide bridge
diff --git
a/source/wham/src-M/energy_p_new.F
b/source/wham/src-M/energy_p_new.F
index
b266ab4
..
00ed59c
100644
(file)
--- a/
source/wham/src-M/energy_p_new.F
+++ b/
source/wham/src-M/energy_p_new.F
@@
-1916,6
+1916,11
@@
C 12/26/95 - for the evaluation of multi-body H-bonding interactions
ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
ees=ees+eesij
evdw1=evdw1+evdwij
ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
ees=ees+eesij
evdw1=evdw1+evdwij
+c write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)')
+c &'evdw1',i,j,evdwij
+c &,iteli,itelj,aaa,evdw1
+
+ write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
@@
-2835,9
+2840,9
@@
C Uncomment following three lines for Ca-p interactions
evdw2_14=evdw2_14+e1+e2
endif
evdwij=e1+e2
evdw2_14=evdw2_14+e1+e2
endif
evdwij=e1+e2
- write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)')
- & 'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),
- & bad(itypj,iteli)
+c write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)')
+c & 'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),
+c & bad(itypj,iteli)
evdw2=evdw2+evdwij
if (calc_grad) then
C
evdw2=evdw2+evdwij
if (calc_grad) then
C
diff --git
a/source/wham/src-M/molread_zs.F
b/source/wham/src-M/molread_zs.F
index
48ce189
..
3e09be5
100644
(file)
--- a/
source/wham/src-M/molread_zs.F
+++ b/
source/wham/src-M/molread_zs.F
@@
-67,6
+67,10
@@
C Convert sequence to numeric code
itel(i)=2
endif
enddo
itel(i)=2
endif
enddo
+ write (iout,*) "ITEL"
+ do i=1,nres-1
+ write (iout,*) i,itype(i),itel(i)
+ enddo
call read_bridge
if (with_dihed_constr) then
call read_bridge
if (with_dihed_constr) then
diff --git
a/source/wham/src-M/parmread.F
b/source/wham/src-M/parmread.F
index
cac4bd6
..
80ae41d
100644
(file)
--- a/
source/wham/src-M/parmread.F
+++ b/
source/wham/src-M/parmread.F
@@
-982,8
+982,10
@@
C
bpp (i,j)=-2.0D0*epp(i,j)*rri
ael6(i,j)=elpp6(i,j)*4.2D0**6
ael3(i,j)=elpp3(i,j)*4.2D0**3
bpp (i,j)=-2.0D0*epp(i,j)*rri
ael6(i,j)=elpp6(i,j)*4.2D0**6
ael3(i,j)=elpp3(i,j)*4.2D0**3
+ lprint=.true.
if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
& ael6(i,j),ael3(i,j)
if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
& ael6(i,j),ael3(i,j)
+ lprint=.false.
enddo
enddo
C
enddo
enddo
C
@@
-1034,7
+1036,7
@@
C---------------------- GB or BP potential -----------------------------
C For the GB potential convert sigma'**2 into chi'
if (ipot.eq.4) then
do i=1,ntyp
C For the GB potential convert sigma'**2 into chi'
if (ipot.eq.4) then
do i=1,ntyp
- chip(i)=(chip0(i)-1.0D0)/(chip0(i)+1.0D0)
+ chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0)
enddo
endif
if (lprint) then
enddo
endif
if (lprint) then