1 subroutine gen_rand_conf(nstart,*)
2 C Generate random conformation or chain cut and regrowth.
8 include 'COMMON.INTERACT'
9 include 'COMMON.IOUNITS'
12 include 'COMMON.CONTROL'
13 logical overlap,back,fail
15 integer i,j,k,it,it1,it2,nit,niter,nsi,maxsi,maxnit
16 double precision gen_theta,gen_phi,dist
17 cd print *,' CG Processor',me,' maxgen=',maxgen
19 cd write (iout,*) 'Gen_Rand_conf: nstart=',nstart
22 phi(4)=gen_phi(4,iabs(itype(2)),iabs(itype(3)))
23 c write(iout,*)'phi(4)=',rad2deg*phi(4)
24 if (nstart.lt.3) theta(3)=gen_theta(iabs(itype(2)),pi,phi(4))
25 c write(iout,*)'theta(3)=',rad2deg*theta(3)
29 do while (fail.and.nsi.le.maxsi)
30 call gen_side(it1,theta(3),alph(2),omeg(2),fail)
33 if (nsi.gt.maxsi) return1
48 do while (i.le.nres .and. niter.lt.maxgen)
51 write (iout,'(/80(1h*)/2a/80(1h*))')
52 & 'Generation procedure went down to ',
53 & 'chain beginning. Cannot continue...'
54 write (*,'(/80(1h*)/2a/80(1h*))')
55 & 'Generation procedure went down to ',
56 & 'chain beginning. Cannot continue...'
63 c print *,'Gen_Rand_Conf: i=',i,' it=',it,' it1=',it1,' it2=',it2,
64 c & ' nit=',nit,' niter=',niter,' maxgen=',maxgen
65 phi(i+1)=gen_phi(i+1,it1,it)
67 phi(i)=gen_phi(i+1,it2,it1)
68 c print *,'phi(',i,')=',phi(i)
69 theta(i-1)=gen_theta(it2,phi(i-1),phi(i))
70 if (it2.ne.10 .and. it2.ne.ntyp1) then
73 do while (fail.and.nsi.le.maxsi)
74 call gen_side(it2,theta(i-1),alph(i-2),omeg(i-2),fail)
77 if (nsi.gt.maxsi) return1
79 call locate_next_res(i-1)
81 theta(i)=gen_theta(it1,phi(i),phi(i+1))
82 if (it1.ne.10 .and. it1.ne.ntyp1) then
85 do while (fail.and.nsi.le.maxsi)
86 call gen_side(it1,theta(i),alph(i-1),omeg(i-1),fail)
89 if (nsi.gt.maxsi) return1
91 call locate_next_res(i)
92 if (overlap(i-1)) then
93 if (nit.lt.maxnit) then
103 & 'Cannot generate non-overlaping conformation. Increase MAXNIT.'
105 & 'Cannot generate non-overlaping conformation. Increase MAXNIT.'
116 if (niter.ge.maxgen) then
117 write (iout,'(a,2i5)')
118 & 'Too many trials in conformation generation',niter,maxgen
120 & 'Too many trials in conformation generation',niter,maxgen
125 c(j,nres+nres)=c(j,nres)
129 c-------------------------------------------------------------------------
130 logical function overlap(i)
133 include 'COMMON.CHAIN'
134 include 'COMMON.INTERACT'
135 include 'COMMON.FFIELD'
136 double precision redfac /0.5D0/
137 integer i,j,k,iti,itj,iteli,itelj
138 double precision rcomp
139 double precision dist
142 if (iti.gt.ntyp) return
143 C Check for SC-SC overlaps.
144 cd print *,'nnt=',nnt,' nct=',nct
147 if (j.lt.i-1 .or. ipot.ne.4) then
148 rcomp=sigmaii(iti,itj)
153 if (dist(nres+i,nres+j).lt.redfac*rcomp) then
155 c print *,'overlap, SC-SC: i=',i,' j=',j,
156 c & ' dist=',dist(nres+i,nres+j),' rcomp=',
161 C Check for overlaps between the added peptide group and the preceding
165 c(j,maxres2+1)=0.5D0*(c(j,i)+c(j,i+1))
169 cd print *,'overlap, p-Sc: i=',i,' j=',j,
170 cd & ' dist=',dist(nres+j,maxres2+1)
171 if (dist(nres+j,maxres2+1).lt.4.0D0*redfac) then
176 C Check for overlaps between the added side chain and the preceding peptide
180 c(k,maxres2+1)=0.5D0*(c(k,j)+c(k,j+1))
182 cd print *,'overlap, SC-p: i=',i,' j=',j,
183 cd & ' dist=',dist(nres+i,maxres2+1)
184 if (dist(nres+i,maxres2+1).lt.4.0D0*redfac) then
189 C Check for p-p overlaps
191 c(j,maxres2+2)=0.5D0*(c(j,i)+c(j,i+1))
196 c(k,maxres2+2)=0.5D0*(c(k,j)+c(k,j+1))
198 cd print *,'overlap, p-p: i=',i,' j=',j,
199 cd & ' dist=',dist(maxres2+1,maxres2+2)
200 if(iteli.ne.0.and.itelj.ne.0)then
201 if (dist(maxres2+1,maxres2+2).lt.rpp(iteli,itelj)*redfac) then
209 c--------------------------------------------------------------------------
210 double precision function gen_phi(i,it1,it2)
211 implicit real*8 (a-h,o-z)
213 include "COMMON.TORCNSTR"
215 include 'COMMON.BOUNDS'
216 if (raw_psipred .or. ndih_constr.eq.0) then
217 gen_phi=ran_number(-pi,pi)
219 C 8/13/98 Generate phi using pre-defined boundaries
220 gen_phi=ran_number(phibound(1,i),phibound(2,i))
224 c---------------------------------------------------------------------------
225 double precision function gen_theta(it,gama,gama1)
226 implicit real*8 (a-h,o-z)
228 include 'COMMON.LOCAL'
230 double precision y(2),z(2)
231 double precision theta_max,theta_min
232 c print *,'gen_theta: it=',it
235 if (dabs(gama).gt.dwapi) then
242 if (dabs(gama1).gt.dwapi) then
249 thet_pred_mean=a0thet(it)
251 thet_pred_mean=thet_pred_mean+athet(k,it,1,1)*y(k)
252 & +bthet(k,it,1,1)*z(k)
256 sig=sig*thet_pred_mean+polthet(j,it)
258 sig=0.5D0/(sig*sig+sigc0(it))
260 &0.5D0*((gthet(2,it)-thet_pred_mean)/gthet(3,it))**2)
261 c print '(i5,5(1pe14.4))',it,(gthet(j,it),j=1,3)
262 c print '(5(1pe14.4))',thet_pred_mean,theta0(it),sig,sig0(it),ak
263 theta_temp=binorm(thet_pred_mean,theta0(it),sig,sig0(it),ak)
264 if (theta_temp.lt.theta_min) theta_temp=theta_min
265 if (theta_temp.gt.theta_max) theta_temp=theta_max
267 c print '(a)','Exiting GENTHETA.'
270 c-------------------------------------------------------------------------
271 subroutine gen_side(it,the,al,om,fail)
272 implicit real*8 (a-h,o-z)
275 include 'COMMON.LOCAL'
276 include 'COMMON.SETUP'
277 include 'COMMON.IOUNITS'
278 double precision MaxBoxLen /10.0D0/
279 double precision Ap_inv(3,3),a(3,3),z(3,maxlob),W1(maxlob),
280 & sumW(0:maxlob),y(2),cm(2),eig(2),box(2,2),work(100),detAp(maxlob)
281 double precision eig_limit /1.0D-8/
282 double precision Big /10.0D0/
283 double precision vec(3,3)
284 logical lprint,fail,lcheck,lprn /.false./
288 if (the.eq.0.0D0 .or. the.eq.pi) then
290 write (*,'(a,i4,a,i3,a,1pe14.5)')
291 & 'CG Processor:',me,' Error in GenSide: it=',it,' theta=',the
293 cd write (iout,'(a,i3,a,1pe14.5)')
294 cd & 'Error in GenSide: it=',it,' theta=',the
303 print '(a,i4,a)','CG Processor:',me,' Enter Gen_Side.'
304 write (iout,'(a,i4,a)') 'Processor:',me,' Enter Gen_Side.'
306 print *,'it=',it,' nlobit=',nlobit,' the=',the,' tant=',tant
307 write (iout,*) 'it=',it,' nlobit=',nlobit,' the=',the,
311 zz1=tant-censc(1,i,it)
314 a(k,l)=gaussc(k,l,i,it)
317 detApi=a(2,2)*a(3,3)-a(2,3)**2
318 Ap_inv(2,2)=a(3,3)/detApi
319 Ap_inv(2,3)=-a(2,3)/detApi
320 Ap_inv(3,2)=Ap_inv(2,3)
321 Ap_inv(3,3)=a(2,2)/detApi
323 write (*,'(/a,i2/)') 'Cluster #',i
324 write (*,'(3(1pe14.5),5x,1pe14.5)')
325 & ((a(l,k),l=1,3),censc(k,i,it),k=1,3)
326 write (iout,'(/a,i2/)') 'Cluster #',i
327 write (iout,'(3(1pe14.5),5x,1pe14.5)')
328 & ((a(l,k),l=1,3),censc(k,i,it),k=1,3)
333 W1i=W1i+a(k,1)*a(l,1)*Ap_inv(k,l)
337 W1(i)=dexp(bsc(i,it)-0.5D0*W1i*zz1*zz1)
338 c if (lprint) write(*,'(a,3(1pe15.5)/)')
339 c & 'detAp, W1, anormi',detApi,W1i,anormi
343 zk=zk+zz1*Ap_inv(k,l)*a(l,1)
347 detAp(i)=dsqrt(detApi)
351 print *,'W1:',(w1(i),i=1,nlobit)
352 print *,'detAp:',(detAp(i),i=1,nlobit)
355 print '(i2,3f10.5)',i,(rad2deg*z(j,i),j=2,3)
357 write (iout,*) 'W1:',(w1(i),i=1,nlobit)
358 write (iout,*) 'detAp:',(detAp(i),i=1,nlobit)
361 write (iout,'(i2,3f10.5)') i,(rad2deg*z(j,i),j=2,3)
365 C Writing the distribution just to check the procedure
371 fac=fac+W1(i)/detAp(i)
373 fac=1.0D0/(2.0D0*fac*pi)
374 cd print *,it,'fac=',fac
383 a(j-1,k-1)=gaussc(j,k,i,it)
395 wykl=wykl+a(j,k)*(y(j)-z(j+1,i))*(y(k)-z(k+1,i))
398 wart=wart+W1(i)*dexp(-0.5D0*wykl)
405 c print *,'y',y(1),y(2),' fac=',fac
407 write (20,'(2f10.3,1pd15.5)') y(1)*rad2deg,y(2)*rad2deg,wart
412 c print *,'it=',it,' sum=',sum*dV,' sum1=',sum1*dV
416 C Calculate the CM of the system
423 sumW(i)=sumW(i-1)+W1(i)
428 cm(1)=cm(1)+z(2,j)*W1(j)
429 cm(2)=cm(2)+W1(j)*(z(3,1)+pinorm(z(3,j)-z(3,1)))
431 cm(1)=cm(1)/sumW(nlobit)
432 cm(2)=cm(2)/sumW(nlobit)
433 if (cm(1).gt.Big .or. cm(1).lt.-Big .or.
434 & cm(2).gt.Big .or. cm(2).lt.-Big) then
435 cd write (iout,'(a)')
436 cd & 'Unexpected error in GenSide - CM coordinates too large.'
437 cd write (iout,'(i5,2(1pe14.5))') it,cm(1),cm(2)
439 cd & 'Unexpected error in GenSide - CM coordinates too large.'
440 cd write (*,'(i5,2(1pe14.5))') it,cm(1),cm(2)
444 cd print *,'CM:',cm(1),cm(2)
446 C Find the largest search distance from CM
452 a(j-1,k-1)=gaussc(j,k,i,it)
456 call f02faf('N','U',2,a,3,eig,work,100,ifail)
458 call djacob(2,3,10000,1.0d-10,a,vec,eig)
462 print *,'*************** CG Processor',me
463 print *,'CM:',cm(1),cm(2)
464 write (iout,*) '*************** CG Processor',me
465 write (iout,*) 'CM:',cm(1),cm(2)
466 print '(A,8f10.5)','Eigenvalues: ',(1.0/dsqrt(eig(k)),k=1,2)
467 write (iout,'(A,8f10.5)')
468 & 'Eigenvalues: ',(1.0/dsqrt(eig(k)),k=1,2)
471 if (eig(1).lt.eig_limit) then
473 & 'From Mult_Norm: Eigenvalues of A are too small.'
475 & 'From Mult_Norm: Eigenvalues of A are too small.'
482 radius=radius+pinorm(z(j+1,i)-cm(j))**2
484 radius=dsqrt(radius)+3.0D0/dsqrt(eig(1))
485 if (radius.gt.radmax) radmax=radius
487 if (radmax.gt.pi) radmax=pi
489 C Determine the boundaries of the search rectangle.
492 print '(a,4(1pe14.4))','W1: ',(W1(i),i=1,nlob(it) )
493 print '(a,4(1pe14.4))','radmax: ',radmax
495 box(1,1)=dmax1(cm(1)-radmax,0.0D0)
496 box(2,1)=dmin1(cm(1)+radmax,pi)
497 box(1,2)=cm(2)-radmax
498 box(2,2)=cm(2)+radmax
501 print *,'CG Processor',me,' Array BOX:'
505 print '(4(1pe14.4))',((box(k,j),k=1,2),j=1,2)
506 print '(a,4(1pe14.4))','sumW: ',(sumW(i),i=0,nlob(it) )
508 write (iout,*)'CG Processor',me,' Array BOX:'
510 write (iout,*)'Array BOX:'
512 write(iout,'(4(1pe14.4))') ((box(k,j),k=1,2),j=1,2)
513 write(iout,'(a,4(1pe14.4))')'sumW: ',(sumW(i),i=0,nlob(it) )
515 if (box(1,2).lt.-MaxBoxLen .or. box(2,2).gt.MaxBoxLen) then
518 write (iout,'(a,i4,a)') 'CG Processor:',me,': bad sampling box.'
519 write (*,'(a,i4,a)') 'CG Processor:',me,': bad sampling box.'
522 if (lprn) write (iout,'(a)') 'Bad sampling box.'
527 which_lobe=ran_number(0.0D0,sumW(nlobit))
528 c print '(a,1pe14.4)','which_lobe=',which_lobe
530 if (sumW(i-1).le.which_lobe .and. sumW(i).ge.which_lobe) goto 1
533 c print *,'ilob=',ilob,' nlob=',nlob(it)
537 a(i-1,j-1)=gaussc(i,j,ilob,it)
540 cd print '(a,i4,a)','CG Processor',me,' Calling MultNorm1.'
541 call mult_norm1(3,2,a,cm,box,y,fail)
545 cd print *,'al=',al,' om=',om
549 c---------------------------------------------------------------------------
550 double precision function ran_number(x1,x2)
551 C Calculate a random real number from the range (x1,x2).
552 implicit real*8 (a-h,o-z)
554 double precision x1,x2,fctor
555 data fctor /2147483647.0D0/
558 include 'COMMON.SETUP'
559 ran_number=x1+(x2-x1)*prng_next(me)
562 ran_number=x1+(x2-x1)*ix/fctor
566 c--------------------------------------------------------------------------
567 integer function iran_num(n1,n2)
568 C Calculate a random integer number from the range (n1,n2).
569 implicit real*8 (a-h,o-z)
572 real fctor /2147483647.0/
575 include 'COMMON.SETUP'
576 ix=n1+(n2-n1+1)*prng_next(me)
582 ix=n1+(n2-n1+1)*(ix/fctor)
588 c--------------------------------------------------------------------------
589 double precision function binorm(x1,x2,sigma1,sigma2,ak)
590 implicit real*8 (a-h,o-z)
591 c print '(a)','Enter BINORM.'
592 alowb=dmin1(x1-3.0D0*sigma1,x2-3.0D0*sigma2)
593 aupb=dmax1(x1+3.0D0*sigma1,x2+3.0D0*sigma2)
594 seg=sigma1/(sigma1+ak*sigma2)
595 alen=ran_number(0.0D0,1.0D0)
596 if (alen.lt.seg) then
597 binorm=anorm_distr(x1,sigma1,alowb,aupb)
599 binorm=anorm_distr(x2,sigma2,alowb,aupb)
601 c print '(a)','Exiting BINORM.'
604 c-----------------------------------------------------------------------
605 c double precision function anorm_distr(x,sigma,alowb,aupb)
606 c implicit real*8 (a-h,o-z)
607 c print '(a)','Enter ANORM_DISTR.'
608 c 10 y=ran_number(alowb,aupb)
609 c expon=dexp(-0.5D0*((y-x)/sigma)**2)
610 c ran=ran_number(0.0D0,1.0D0)
611 c if (expon.lt.ran) goto 10
613 c print '(a)','Exiting ANORM_DISTR.'
616 c-----------------------------------------------------------------------
617 double precision function anorm_distr(x,sigma,alowb,aupb)
618 implicit real*8 (a-h,o-z)
619 c to make a normally distributed deviate with zero mean and unit variance
622 real fac,gset,rsq,v1,v2,ran1
626 1 v1=2.0d0*ran_number(0.0d0,1.0d0)-1.0d0
627 v2=2.0d0*ran_number(0.0d0,1.0d0)-1.0d0
629 if(rsq.ge.1.d0.or.rsq.eq.0.0d0) goto 1
630 fac=sqrt(-2.0d0*log(rsq)/rsq)
638 anorm_distr=x+gaussdev*sigma
641 c------------------------------------------------------------------------
642 subroutine mult_norm(lda,n,a,x,fail)
644 C Generate the vector X whose elements obey the multiple-normal distribution
645 C from exp(-0.5*X'AX). LDA is the leading dimension of the moment matrix A,
646 C n is the dimension of the problem. FAIL is set at .TRUE., if the smallest
647 C eigenvalue of the matrix A is close to 0.
649 implicit double precision (a-h,o-z)
650 double precision a(lda,n),x(n),eig(100),vec(3,3),work(100)
651 double precision eig_limit /1.0D-8/
654 c print '(a)','Enter MULT_NORM.'
656 C Find the smallest eigenvalue of the matrix A.
659 c print '(8f10.5)',(a(i,j),j=1,n)
662 call f02faf('V','U',2,a,lda,eig,work,100,ifail)
664 call djacob(2,lda,10000,1.0d-10,a,vec,eig)
666 c print '(8f10.5)',(eig(i),i=1,n)
669 c print '(8f10.5)',(a(i,j),j=1,n)
671 if (eig(1).lt.eig_limit) then
672 print *,'From Mult_Norm: Eigenvalues of A are too small.'
677 C Generate points following the normal distributions along the principal
678 C axes of the moment matrix. Store in WORK.
681 sigma=1.0D0/dsqrt(eig(i))
683 work(i)=anorm_distr(0.0D0,sigma,-alim,alim)
686 C Transform the vector of normal variables back to the original basis.
697 c------------------------------------------------------------------------
698 subroutine mult_norm1(lda,n,a,z,box,x,fail)
700 C Generate the vector X whose elements obey the multi-gaussian multi-dimensional
701 C distribution from sum_{i=1}^m W(i)exp[-0.5*X'(i)A(i)X(i)]. LDA is the
702 C leading dimension of the moment matrix A, n is the dimension of the
703 C distribution, nlob is the number of lobes. FAIL is set at .TRUE., if the
704 C smallest eigenvalue of the matrix A is close to 0.
706 implicit real*8 (a-h,o-z)
711 double precision a(lda,n),z(n),x(n),box(n,n)
712 double precision etmp
713 include 'COMMON.IOUNITS'
715 include 'COMMON.SETUP'
719 C Generate points following the normal distributions along the principal
720 C axes of the moment matrix. Store in WORK.
722 cd print *,'CG Processor',me,' entered MultNorm1.'
723 cd print '(2(1pe14.4),3x,1pe14.4)',((a(i,j),j=1,2),z(i),i=1,2)
725 cd print *,i,box(1,i),box(2,i)
729 if (istep.gt.10000) then
730 c write (iout,'(a,i4,2a)') 'CG Processor: ',me,': too many steps',
732 c write (*,'(a,i4,2a)') 'CG Processor: ',me,': too many steps',
734 c write (iout,*) 'box',box
735 c write (iout,*) 'a',a
736 c write (iout,*) 'z',z
741 x(i)=ran_number(box(1,i),box(2,i))
746 ww=ww+0.5D0*a(i,i)*xi*xi
748 ww=ww+a(i,j)*xi*pinorm(x(j)-z(j))
751 dec=ran_number(0.0D0,1.0D0)
752 c print *,(x(i),i=1,n),ww,dexp(-ww),dec
753 crc if (dec.gt.dexp(-ww)) goto 10
759 if (dec.gt.etmp) goto 10
760 cd print *,'CG Processor',me,' exitting MultNorm1.'
764 crc--------------------------------------
765 subroutine overlap_sc(scfail)
766 c Internal and cartesian coordinates must be consistent as input,
767 c and will be up-to-date on return.
768 c At the end of this procedure, scfail is true if there are
769 c overlapping residues left, or false otherwise (success)
770 implicit real*8 (a-h,o-z)
772 include 'COMMON.CHAIN'
773 include 'COMMON.INTERACT'
774 include 'COMMON.FFIELD'
776 include 'COMMON.SBRIDGE'
777 include 'COMMON.IOUNITS'
778 logical had_overlaps,fail,scfail
779 integer ioverlap(maxres),ioverlap_last
782 call overlap_sc_list(ioverlap,ioverlap_last)
783 if (ioverlap_last.gt.0) then
784 write (iout,*) '#OVERLAPing residues ',ioverlap_last
785 write (iout,'(18i5)') (ioverlap(k),k=1,ioverlap_last)
791 if (ioverlap_last.eq.0) exit
793 do ires=1,ioverlap_last
799 do while (fail.and.nsi.le.maxsi)
800 call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
807 call chainbuild_extconf
808 call overlap_sc_list(ioverlap,ioverlap_last)
809 write (iout,*) 'Overlaping residues ',ioverlap_last,
810 & (ioverlap(j),j=1,ioverlap_last)
813 if (k.le.1000.and.ioverlap_last.eq.0) then
815 if (had_overlaps) then
816 write (iout,*) '#OVERLAPing all corrected after ',k,
817 & ' random generation'
821 write (iout,*) '#OVERLAPing NOT all corrected ',ioverlap_last
822 write (iout,'(20i4)') (ioverlap(j),j=1,ioverlap_last)
828 write (iout,'(a30,i5,a12,i4)')
829 & '#OVERLAP FAIL in gen_side after',maxsi,
835 subroutine overlap_sc_list(ioverlap,ioverlap_last)
836 implicit real*8 (a-h,o-z)
839 include 'COMMON.LOCAL'
840 include 'COMMON.IOUNITS'
841 include 'COMMON.CHAIN'
842 include 'COMMON.INTERACT'
843 include 'COMMON.FFIELD'
845 include 'COMMON.CALC'
847 integer ioverlap(maxres),ioverlap_last
850 write (iout,*) "overlap_sc_list"
851 c write(iout,*) "iatsc_s",iatsc_s," iatsc_e",iatsc_e
852 write(iout,*) "nnt",nnt," nct",nct
854 C Check for SC-SC overlaps and mark residues
855 c print *,'>>overlap_sc nnt=',nnt,' nct=',nct
857 c do i=iatsc_s,iatsc_e
860 itypi1=iabs(itype(i+1))
861 if (itypi.eq.ntyp1) cycle
865 dxi=dc_norm(1,nres+i)
866 dyi=dc_norm(2,nres+i)
867 dzi=dc_norm(3,nres+i)
868 dsci_inv=dsc_inv(itypi)
870 c do iint=1,nint_gr(i)
871 c do j=istart(i,iint),iend(i,iint)
875 if (itypj.eq.ntyp1) cycle
876 c write (iout,*) "i,j",i,j," itypi,itypj",itypi,itypj
877 dscj_inv=dsc_inv(itypj)
878 sig0ij=sigma(itypi,itypj)
879 chi1=chi(itypi,itypj)
880 chi2=chi(itypj,itypi)
887 alf12=0.5D0*(alf1+alf2)
889 rcomp=sigmaii(itypi,itypj)
891 rcomp=sigma(itypi,itypj)
893 c write (iout,'(2(a3,2i5),a3,2f10.5)'),
894 c & ' i=',i,itypi,' j=',j,itypj,' d=',dist(nres+i,nres+j)
899 dxj=dc_norm(1,nres+j)
900 dyj=dc_norm(2,nres+j)
901 dzj=dc_norm(3,nres+j)
902 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
905 c write (iout,*) "dxj",dxj," dyj",dyj," dzj",dzj
906 c write (iout,*) "erij",erij
907 c write (iout,*) "om1",om1," om2",om2," om12",om12,
908 c & " faceps1",faceps1," eps1",eps1
909 c write (iout,*) "sigsq",sigsq
911 sig=sig0ij*dsqrt(sigsq)
912 rij_shift=1.0D0/rij-sig+sig0ij
913 c write (iout,*) "rij",1.0d0/rij," rij_shift",rij_shift,
914 c & " sig",sig," sig0ij",sig0ij
915 c if ( rij_shift.le.0.0D0 ) then
916 if ( rij_shift/sig0ij.le.0.1D0 ) then
917 c write (iout,*) "overlap",i,j
918 write (iout,'(a,i5,a,i5,a,f10.5,a,3f10.5)')
919 & 'overlap SC-SC: i=',i,' j=',j,
920 & ' dist=',dist(nres+i,nres+j),' rcomp=',
921 & rcomp,1.0/rij,rij_shift
922 ioverlap_last=ioverlap_last+1
923 ioverlap(ioverlap_last)=i
924 do k=1,ioverlap_last-1
925 if (ioverlap(k).eq.i) ioverlap_last=ioverlap_last-1
927 ioverlap_last=ioverlap_last+1
928 ioverlap(ioverlap_last)=j
929 do k=1,ioverlap_last-1
930 if (ioverlap(k).eq.j) ioverlap_last=ioverlap_last-1