implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
include 'DIMENSIONS.ZSCOPT'
+ include 'DIMENSIONS.FREE'
#ifndef ISNAN
external proc_proc
& +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
& +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
& +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
- & +wbond*estr+wsccor*fact(1)*esccor+ehomology_constr
+ & +wbond*estr+wsccor*fact(1)*esccor!+ehomology_constr
& +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
& +wdfa_beta*edfabet
#else
& +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
& +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
& +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
- & +wbond*estr+wsccor*fact(1)*esccor+ehomology_constr
+ & +wbond*estr+wsccor*fact(1)*esccor!+ehomology_constr
& +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
& +wdfa_beta*edfabet
#endif
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
include 'DIMENSIONS.ZSCOPT'
+ include 'DIMENSIONS.FREE'
include 'COMMON.CONTROL'
include 'COMMON.IOUNITS'
include 'COMMON.GEO'
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
include 'DIMENSIONS.ZSCOPT'
-
+ include 'DIMENSIONS.FREE'
integer nnn, i, j, k, ki, irec, l
integer katy, odleglosci, test7
real*8 odleg, odleg2, odleg3, kat, kat2, kat3, gdih(max_template)
include 'COMMON.SETUP'
include 'COMMON.NAMES'
- do i=1,19
+ do i=1,max_template
distancek(i)=9999999.9
enddo
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
include 'DIMENSIONS.ZSCOPT'
+ include 'DIMENSIONS.FREE'
include 'COMMON.LOCAL'
include 'COMMON.GEO'
include 'COMMON.INTERACT'
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
include 'DIMENSIONS.ZSCOPT'
+ include 'DIMENSIONS.FREE'
include 'COMMON.LOCAL'
include 'COMMON.GEO'
include 'COMMON.INTERACT'
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
include 'DIMENSIONS.ZSCOPT'
+ include 'DIMENSIONS.FREE'
include 'COMMON.GEO'
include 'COMMON.LOCAL'
include 'COMMON.VAR'
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
include 'DIMENSIONS.ZSCOPT'
+ include 'DIMENSIONS.FREE'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.LOCAL'
cosphi=dcos(j*tauangle(intertyp,i))
sinphi=dsin(j*tauangle(intertyp,i))
esccor=esccor+v1ij*cosphi+v2ij*sinphi
-#define DEBUG
#ifdef DEBUG
esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
#endif
-#undef DEBUG
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
C The system gains extra energy.
ecorr=ecorr+ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
+#ifdef DEBUG
+ write (iout,*) "ecorr",i,j,i+1,j1,
+ & ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
+#endif
n_corr=n_corr+1
else if (j1.eq.j) then
C Contacts I-J and I-(J+1) occur simultaneously.
cd ees0pij=1.0D0
cd ees0mkl=0.0D0
cd ees0mij=1.0D0
-c write (iout,*)'Contacts have occurred for peptide groups',i,j,
-c & ' and',k,l
-c write (iout,*)'Contacts have occurred for peptide groups',
-c & i,j,' fcont:',eij,' eij',' eesij',ees0pij,ees0mij,' and ',k,l
-c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' ees=',ees
+cd write (iout,*)'Contacts have occurred for peptide groups',i,j,
+cd & ' and',k,l
+cd write (iout,*)'Contacts have occurred for peptide groups',
+cd & i,j,' fcont:',eij,' eij',' eesij',ees0pij,ees0mij,' and ',k,l
+cd & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' ees=',ees
C Calculate the multi-body contribution to energy.
ecorr=ecorr+ekont*ees
if (calc_grad) then