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03b8a72
)
introduction of different ftors for each site
author
Adam Sieradzan
<adasko@piasek4.chem.univ.gda.pl>
Fri, 31 Jul 2015 10:24:38 +0000
(12:24 +0200)
committer
Adam Sieradzan
<adasko@piasek4.chem.univ.gda.pl>
Fri, 31 Jul 2015 10:24:38 +0000
(12:24 +0200)
12 files changed:
source/cluster/wham/src-M/COMMON.CONTROL
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source/cluster/wham/src-M/energy_p_new.F
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source/cluster/wham/src-M/include_unres/COMMON.TORCNSTR
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source/cluster/wham/src-M/readrtns.F
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source/unres/src_MD-M/COMMON.TORCNSTR
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source/unres/src_MD-M/dihed_cons.F
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source/unres/src_MD-M/energy_p_new_barrier.F
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source/unres/src_MD-M/readrtns_CSA.F
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source/wham/src-M/enecalc1.F
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source/wham/src-M/energy_p_new.F
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source/wham/src-M/include_unres/COMMON.TORCNSTR
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source/wham/src-M/molread_zs.F
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history
diff --git
a/source/cluster/wham/src-M/COMMON.CONTROL
b/source/cluster/wham/src-M/COMMON.CONTROL
index
992affa
..
e65a5b2
100644
(file)
--- a/
source/cluster/wham/src-M/COMMON.CONTROL
+++ b/
source/cluster/wham/src-M/COMMON.CONTROL
@@
-6,5
+6,6
@@
& with_dihed_constr
common /cntrl/ betaT,iscode,indpdb,refstr,pdbref,outpdb,outmol2,
& punch_dist,print_dist,caonly,lside,lprint_cart,lprint_int,
& with_dihed_constr
common /cntrl/ betaT,iscode,indpdb,refstr,pdbref,outpdb,outmol2,
& punch_dist,print_dist,caonly,lside,lprint_cart,lprint_int,
- & from_cart,from_bx,from_cx,efree,iopt,nstart,nend,symetr,
+ & from_cart,from_bx,from_cx, with_dihed_constr,
+ & efree,iopt,nstart,nend,symetr,
& constr_dist
& constr_dist
diff --git
a/source/cluster/wham/src-M/energy_p_new.F
b/source/cluster/wham/src-M/energy_p_new.F
index
a65c91c
..
39d35dd
100644
(file)
--- a/
source/cluster/wham/src-M/energy_p_new.F
+++ b/
source/cluster/wham/src-M/energy_p_new.F
@@
-4440,12
+4440,12
@@
c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
difi=phii-phi0(i)
if (difi.gt.drange(i)) then
difi=difi-drange(i)
difi=phii-phi0(i)
if (difi.gt.drange(i)) then
difi=difi-drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
else if (difi.lt.-drange(i)) then
difi=difi+drange(i)
else if (difi.lt.-drange(i)) then
difi=difi+drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
endif
! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
endif
! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
@@
-4533,14
+4533,14
@@
c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
edihi=0.0d0
if (difi.gt.drange(i)) then
difi=difi-drange(i)
edihi=0.0d0
if (difi.gt.drange(i)) then
difi=difi-drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
- edihi=0.25d0*ftors*difi**4
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
+ edihi=0.25d0*ftors(i)*difi**4
else if (difi.lt.-drange(i)) then
difi=difi+drange(i)
else if (difi.lt.-drange(i)) then
difi=difi+drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
- edihi=0.25d0*ftors*difi**4
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
+ edihi=0.25d0*ftors(i)*difi**4
else
difi=0.0d0
endif
else
difi=0.0d0
endif
diff --git
a/source/cluster/wham/src-M/include_unres/COMMON.TORCNSTR
b/source/cluster/wham/src-M/include_unres/COMMON.TORCNSTR
index
f8fc3a1
..
5c26487
100644
(file)
--- a/
source/cluster/wham/src-M/include_unres/COMMON.TORCNSTR
+++ b/
source/cluster/wham/src-M/include_unres/COMMON.TORCNSTR
@@
-1,5
+1,6
@@
integer ndih_constr,idih_constr(maxdih_constr)
integer ndih_nconstr,idih_nconstr(maxdih_constr)
integer ndih_constr,idih_constr(maxdih_constr)
integer ndih_nconstr,idih_nconstr(maxdih_constr)
- double precision phi0(maxdih_constr),drange(maxdih_constr),ftors
+ double precision phi0(maxdih_constr),drange(maxdih_constr),
+ & ftors(maxdih_constr)
common /torcnstr/ phi0,drange,ftors,ndih_constr,idih_constr,
& ndih_nconstr,idih_nconstr
common /torcnstr/ phi0,drange,ftors,ndih_constr,idih_constr,
& ndih_nconstr,idih_nconstr
diff --git
a/source/cluster/wham/src-M/readrtns.F
b/source/cluster/wham/src-M/readrtns.F
index
06777ec
..
8624355
100644
(file)
--- a/
source/cluster/wham/src-M/readrtns.F
+++ b/
source/cluster/wham/src-M/readrtns.F
@@
-289,14
+289,16
@@
C this fragment reads diheadral constrains
read (inp,*) ndih_constr
if (ndih_constr.gt.0) then
read (inp,*) ndih_constr
if (ndih_constr.gt.0) then
- read (inp,*) ftors
- write (iout,*) 'FTORS',ftors
+C read (inp,*) ftors
+C write (iout,*) 'FTORS',ftors
C ftors is the force constant for torsional quartic constrains
C ftors is the force constant for torsional quartic constrains
- read (inp,*) (idih_constr(i),phi0(i),drange(i),i=1,ndih_constr)
+ read (inp,*) (idih_constr(i),phi0(i),drange(i),ftors(i),
+ & i=1,ndih_constr)
write (iout,*)
& 'There are',ndih_constr,' constraints on phi angles.'
do i=1,ndih_constr
write (iout,*)
& 'There are',ndih_constr,' constraints on phi angles.'
do i=1,ndih_constr
- write (iout,'(i5,2f8.3)') idih_constr(i),phi0(i),drange(i)
+ write (iout,'(i5,3f8.3)') idih_constr(i),phi0(i),drange(i),
+ & ftors(i)
enddo
do i=1,ndih_constr
phi0(i)=deg2rad*phi0(i)
enddo
do i=1,ndih_constr
phi0(i)=deg2rad*phi0(i)
diff --git
a/source/unres/src_MD-M/COMMON.TORCNSTR
b/source/unres/src_MD-M/COMMON.TORCNSTR
index
e4af17c
..
ec35b4f
100644
(file)
--- a/
source/unres/src_MD-M/COMMON.TORCNSTR
+++ b/
source/unres/src_MD-M/COMMON.TORCNSTR
@@
-1,6
+1,7
@@
integer ndih_constr,idih_constr(maxdih_constr)
integer ndih_nconstr,idih_nconstr(maxdih_constr)
integer idihconstr_start,idihconstr_end
integer ndih_constr,idih_constr(maxdih_constr)
integer ndih_nconstr,idih_nconstr(maxdih_constr)
integer idihconstr_start,idihconstr_end
- double precision phi0(maxdih_constr),drange(maxdih_constr),ftors
+ double precision phi0(maxdih_constr),drange(maxdih_constr),
+ & ftors(maxdih_constr)
common /torcnstr/ phi0,drange,ftors,ndih_constr,idih_constr,
& ndih_nconstr,idih_nconstr,idihconstr_start,idihconstr_end
common /torcnstr/ phi0,drange,ftors,ndih_constr,idih_constr,
& ndih_nconstr,idih_nconstr,idihconstr_start,idihconstr_end
diff --git
a/source/unres/src_MD-M/dihed_cons.F
b/source/unres/src_MD-M/dihed_cons.F
index
1fb6c53
..
ddf198d
100644
(file)
--- a/
source/unres/src_MD-M/dihed_cons.F
+++ b/
source/unres/src_MD-M/dihed_cons.F
@@
-28,9
+28,9
@@
cdr call getenv_loc('SECPREDFIL',secpred)
C read secondary structure prediction from JPRED here!
! read(isecpred,'(A80)',err=100,end=100) line
! read(line,'(f10.3)',err=110) ftors
C read secondary structure prediction from JPRED here!
! read(isecpred,'(A80)',err=100,end=100) line
! read(line,'(f10.3)',err=110) ftors
- read(isecpred,'(f10.3)',err=110) ftors
+ read(isecpred,'(f10.3)',err=110) ftors(1)
- write (iout,*) 'FTORS factor =',ftors
+ write (iout,*) 'FTORS factor =',ftors(1)
! initialize secstruc to any
do i=1,nres
secstruc(i) ='-'
! initialize secstruc to any
do i=1,nres
secstruc(i) ='-'
@@
-52,6
+52,7
@@
C 8/13/98 Set limits to generating the dihedral angles
ii=0
do i=1,nres
ii=0
do i=1,nres
+ ftors(i)=ftors(1)
if ( secstruc(i) .eq. 'H') then
C Helix restraints for this residue
ii=ii+1
if ( secstruc(i) .eq. 'H') then
C Helix restraints for this residue
ii=ii+1
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
662a796
..
766d2d5
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-5663,12
+5663,12
@@
c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
difi=phii-phi0(i)
if (difi.gt.drange(i)) then
difi=difi-drange(i)
difi=phii-phi0(i)
if (difi.gt.drange(i)) then
difi=difi-drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
else if (difi.lt.-drange(i)) then
difi=difi+drange(i)
else if (difi.lt.-drange(i)) then
difi=difi+drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ edihcnstr=edihcnstr+0.25d0*ftors(i)**difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
endif
! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
endif
! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
@@
-5767,12
+5767,12
@@
c do i=1,ndih_constr
difi=pinorm(phii-phi0(i))
if (difi.gt.drange(i)) then
difi=difi-drange(i)
difi=pinorm(phii-phi0(i))
if (difi.gt.drange(i)) then
difi=difi-drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
else if (difi.lt.-drange(i)) then
difi=difi+drange(i)
else if (difi.lt.-drange(i)) then
difi=difi+drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
else
difi=0.0
endif
else
difi=0.0
endif
@@
-5780,7
+5780,7
@@
c do i=1,ndih_constr
write (iout,'(a6,2i5,4f8.3,2e14.5)') "edihc",
& i,itori,rad2deg*phii,
& rad2deg*phi0(i), rad2deg*drange(i),
write (iout,'(a6,2i5,4f8.3,2e14.5)') "edihc",
& i,itori,rad2deg*phii,
& rad2deg*phi0(i), rad2deg*drange(i),
- & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
+ & rad2deg*difi,0.25d0*ftors(i)*difi**4,gloc(itori-3,icg)
endif
enddo
cd write (iout,*) 'edihcnstr',edihcnstr
endif
enddo
cd write (iout,*) 'edihcnstr',edihcnstr
diff --git
a/source/unres/src_MD-M/readrtns_CSA.F
b/source/unres/src_MD-M/readrtns_CSA.F
index
00e72a0
..
1cda5ea
100644
(file)
--- a/
source/unres/src_MD-M/readrtns_CSA.F
+++ b/
source/unres/src_MD-M/readrtns_CSA.F
@@
-828,21
+828,23
@@
C 8/13/98 Set limits to generating the dihedral angles
enddo
read (inp,*) ndih_constr
if (ndih_constr.gt.0) then
enddo
read (inp,*) ndih_constr
if (ndih_constr.gt.0) then
- read (inp,*) ftors
- read (inp,*) (idih_constr(i),phi0(i),drange(i),i=1,ndih_constr)
+C read (inp,*) ftors
+ read (inp,*) (idih_constr(i),phi0(i),drange(i),ftors(i),
+ & i=1,ndih_constr)
if(me.eq.king.or..not.out1file)then
write (iout,*)
& 'There are',ndih_constr,' constraints on phi angles.'
do i=1,ndih_constr
if(me.eq.king.or..not.out1file)then
write (iout,*)
& 'There are',ndih_constr,' constraints on phi angles.'
do i=1,ndih_constr
- write (iout,'(i5,2f8.3)') idih_constr(i),phi0(i),drange(i)
+ write (iout,'(i5,3f8.3)') idih_constr(i),phi0(i),drange(i),
+ & ftors(i)
enddo
endif
do i=1,ndih_constr
phi0(i)=deg2rad*phi0(i)
drange(i)=deg2rad*drange(i)
enddo
enddo
endif
do i=1,ndih_constr
phi0(i)=deg2rad*phi0(i)
drange(i)=deg2rad*drange(i)
enddo
- if(me.eq.king.or..not.out1file)
- & write (iout,*) 'FTORS',ftors
+C if(me.eq.king.or..not.out1file)
+C & write (iout,*) 'FTORS',ftors
do i=1,ndih_constr
ii = idih_constr(i)
phibound(1,ii) = phi0(i)-drange(i)
do i=1,ndih_constr
ii = idih_constr(i)
phibound(1,ii) = phi0(i)-drange(i)
diff --git
a/source/wham/src-M/enecalc1.F
b/source/wham/src-M/enecalc1.F
index
e36aa27
..
ab0a408
100644
(file)
--- a/
source/wham/src-M/enecalc1.F
+++ b/
source/wham/src-M/enecalc1.F
@@
-161,7
+161,7
@@
c & " kfac",kfac,"quot",quot," fT",fT
write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
call enerprint(energia(0),fT)
write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
call enerprint(energia(0),fT)
write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
- write (iout,*) "ftors",ftors
+ write (iout,*) "ftors(1)",ftors(1)
call briefout(i,energia(0))
temp=1.0d0/(beta_h(ib,ipar)*1.987D-3)
write (iout,*) "temp", temp
call briefout(i,energia(0))
temp=1.0d0/(beta_h(ib,ipar)*1.987D-3)
write (iout,*) "temp", temp
diff --git
a/source/wham/src-M/energy_p_new.F
b/source/wham/src-M/energy_p_new.F
index
26e2a9b
..
33e670a
100644
(file)
--- a/
source/wham/src-M/energy_p_new.F
+++ b/
source/wham/src-M/energy_p_new.F
@@
-4478,16
+4478,16
@@
c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
difi=phii-phi0(i)
if (difi.gt.drange(i)) then
difi=difi-drange(i)
difi=phii-phi0(i)
if (difi.gt.drange(i)) then
difi=difi-drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
else if (difi.lt.-drange(i)) then
difi=difi+drange(i)
else if (difi.lt.-drange(i)) then
difi=difi+drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
endif
endif
- write (iout,'(a6,2i5,2f8.3,2e14.5)') "edih",
- & i,itori,rad2deg*phii,
- & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
+C write (iout,'(a6,2i5,2f8.3,2e14.5)') "edih",
+C & i,itori,rad2deg*phii,
+C & rad2deg*difi,0.25d0*ftors(i)*difi**4,gloc(itori-3,icg)
enddo
! write (iout,*) 'edihcnstr',edihcnstr
return
enddo
! write (iout,*) 'edihcnstr',edihcnstr
return
@@
-4574,24
+4574,24
@@
c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
edihi=0.0d0
if (difi.gt.drange(i)) then
difi=difi-drange(i)
edihi=0.0d0
if (difi.gt.drange(i)) then
difi=difi-drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
- edihi=0.25d0*ftors*difi**4
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
+ edihi=0.25d0*ftors(i)*difi**4
else if (difi.lt.-drange(i)) then
difi=difi+drange(i)
else if (difi.lt.-drange(i)) then
difi=difi+drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
- edihi=0.25d0*ftors*difi**4
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
+ edihi=0.25d0*ftors(i)*difi**4
else
difi=0.0d0
endif
write (iout,'(a6,2i5,2f8.3,2e14.5)') "edih",
& i,itori,rad2deg*phii,
else
difi=0.0d0
endif
write (iout,'(a6,2i5,2f8.3,2e14.5)') "edih",
& i,itori,rad2deg*phii,
- & rad2deg*difi,0.25d0*ftors*difi**4
+ & rad2deg*difi,0.25d0*ftors(i)*difi**4
c write (iout,'(2i5,4f10.5,e15.5)') i,itori,phii,phi0(i),difi,
c & drange(i),edihi
! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
c write (iout,'(2i5,4f10.5,e15.5)') i,itori,phii,phi0(i),difi,
c & drange(i),edihi
! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
-! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
+! & rad2deg*difi,0.25d0*ftors(i)*difi**4,gloc(itori-3,icg)
enddo
! write (iout,*) 'edihcnstr',edihcnstr
return
enddo
! write (iout,*) 'edihcnstr',edihcnstr
return
diff --git
a/source/wham/src-M/include_unres/COMMON.TORCNSTR
b/source/wham/src-M/include_unres/COMMON.TORCNSTR
index
f8fc3a1
..
bef2264
100644
(file)
--- a/
source/wham/src-M/include_unres/COMMON.TORCNSTR
+++ b/
source/wham/src-M/include_unres/COMMON.TORCNSTR
@@
-1,5
+1,6
@@
integer ndih_constr,idih_constr(maxdih_constr)
integer ndih_nconstr,idih_nconstr(maxdih_constr)
integer ndih_constr,idih_constr(maxdih_constr)
integer ndih_nconstr,idih_nconstr(maxdih_constr)
- double precision phi0(maxdih_constr),drange(maxdih_constr),ftors
+ double precision phi0(maxdih_constr),drange(maxdih_constr),
+ & ftors(maxdih_constr)
common /torcnstr/ phi0,drange,ftors,ndih_constr,idih_constr,
& ndih_nconstr,idih_nconstr
common /torcnstr/ phi0,drange,ftors,ndih_constr,idih_constr,
& ndih_nconstr,idih_nconstr
diff --git
a/source/wham/src-M/molread_zs.F
b/source/wham/src-M/molread_zs.F
index
4462f2d
..
061ae05
100644
(file)
--- a/
source/wham/src-M/molread_zs.F
+++ b/
source/wham/src-M/molread_zs.F
@@
-77,13
+77,15
@@
C Convert sequence to numeric code
read (inp,*) ndih_constr
if (ndih_constr.gt.0) then
read (inp,*) ndih_constr
if (ndih_constr.gt.0) then
- read (inp,*) ftors
- write (iout,*) 'FTORS',ftors
- read (inp,*) (idih_constr(i),phi0(i),drange(i),i=1,ndih_constr)
+C read (inp,*) ftors
+C write (iout,*) 'FTORS',ftors
+ read (inp,*) (idih_constr(i),phi0(i),drange(i),ftors(i),
+ & i=1,ndih_constr)
write (iout,*)
& 'There are',ndih_constr,' constraints on phi angles.'
do i=1,ndih_constr
write (iout,*)
& 'There are',ndih_constr,' constraints on phi angles.'
do i=1,ndih_constr
- write (iout,'(i5,2f8.3)') idih_constr(i),phi0(i),drange(i)
+ write (iout,'(i5,3f8.3)') idih_constr(i),phi0(i),drange(i),
+ & ftors(i)
enddo
do i=1,ndih_constr
phi0(i)=deg2rad*phi0(i)
enddo
do i=1,ndih_constr
phi0(i)=deg2rad*phi0(i)