3 C Read the parameters of the probability distributions of the virtual-bond
4 C valence angles and the side chains and energy parameters.
6 implicit real*8 (a-h,o-z)
9 include 'COMMON.IOUNITS'
10 include 'COMMON.CHAIN'
11 include 'COMMON.INTERACT'
13 include 'COMMON.LOCAL'
14 include 'COMMON.TORSION'
15 include 'COMMON.FFIELD'
16 include 'COMMON.NAMES'
17 include 'COMMON.SBRIDGE'
18 include 'COMMON.SCCOR'
19 include 'COMMON.SCROT'
21 character*1 onelett(4) /"G","A","P","D"/
23 dimension blower(3,3,maxlob)
24 double precision ip,mp
28 C Set LPRINT=.TRUE. for debugging
29 dwa16=2.0d0**(1.0d0/6.0d0)
32 C Assign virtual-bond length
37 read (ibond,*) vbldp0,akp
40 read (ibond,*) vbldsc0(1,i),aksc(1,i)
45 dsc_inv(i)=1.0D0/dsc(i)
49 read (ibond,*) ijunk,vbldp0,akp,rjunk
51 read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
57 dsc_inv(i)=1.0D0/dsc(i)
62 write(iout,'(/a/)')"Force constants virtual bonds:"
63 write (iout,'(a10,a3,6a10)') 'Type','N','VBL','K',
65 write(iout,'(a10,i3,6f10.5)') "p",1,vbldp0,akp,0.0d0
67 write (iout,'(a10,i3,6f10.5)') restyp(i),nbondterm(i),
68 & vbldsc0(1,i),aksc(1,i),abond0(1,i)
70 write (iout,'(13x,3f10.5)')
71 & vbldsc0(j,i),aksc(j,i),abond0(j,i)
77 C Read the parameters of the probability distribution/energy expression
78 C of the virtual-bond valence angles theta
81 read (ithep,*) a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2)
82 read (ithep,*) (polthet(j,i),j=0,3)
83 read (ithep,*) (gthet(j,i),j=1,3)
84 read (ithep,*) theta0(i),sig0(i),sigc0(i)
90 c & 'Parameters of the virtual-bond valence angles:'
91 c write (iout,'(/a/9x,5a/79(1h-))') 'Fourier coefficients:',
92 c & ' ATHETA0 ',' A1 ',' A2 ',
95 c write(iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,
96 c & a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2)
98 c write (iout,'(/a/9x,5a/79(1h-))')
99 c & 'Parameters of the expression for sigma(theta_c):',
100 c & ' ALPH0 ',' ALPH1 ',' ALPH2 ',
101 c & ' ALPH3 ',' SIGMA0C '
103 c write (iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,
104 c & (polthet(j,i),j=0,3),sigc0(i)
106 c write (iout,'(/a/9x,5a/79(1h-))')
107 c & 'Parameters of the second gaussian:',
108 c & ' THETA0 ',' SIGMA0 ',' G1 ',
111 c write (iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,theta0(i),
112 c & sig0(i),(gthet(j,i),j=1,3)
115 & 'Parameters of the virtual-bond valence angles:'
116 write (iout,'(/a/9x,5a/79(1h-))')
117 & 'Coefficients of expansion',
118 & ' theta0 ',' a1*10^2 ',' a2*10^2 ',
119 & ' b1*10^1 ',' b2*10^1 '
121 write(iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),
122 & a0thet(i),(100*athet(j,i),j=1,2),(10*bthet(j,i),j=1,2)
124 write (iout,'(/a/9x,5a/79(1h-))')
125 & 'Parameters of the expression for sigma(theta_c):',
126 & ' alpha0 ',' alph1 ',' alph2 ',
127 & ' alhp3 ',' sigma0c '
129 write (iout,'(a3,1h&,2x,5(1pe12.3,1h&))') restyp(i),
130 & (polthet(j,i),j=0,3),sigc0(i)
132 write (iout,'(/a/9x,5a/79(1h-))')
133 & 'Parameters of the second gaussian:',
134 & ' theta0 ',' sigma0*10^2 ',' G1*10^-1',
137 write (iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),theta0(i),
138 & 100*sig0(i),gthet(1,i)*0.1D0,gthet(2,i),gthet(3,i)*10.0D0
143 C Read the parameters of Utheta determined from ab initio surfaces
144 C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
146 read (ithep,*) nthetyp,ntheterm,ntheterm2,
147 & ntheterm3,nsingle,ndouble
148 nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
149 read (ithep,*) (ithetyp(i),i=1,ntyp1)
155 aathet(l,i,j,k)=0.0d0
159 bbthet(m,l,i,j,k)=0.0d0
160 ccthet(m,l,i,j,k)=0.0d0
161 ddthet(m,l,i,j,k)=0.0d0
162 eethet(m,l,i,j,k)=0.0d0
168 ffthet(mm,m,l,i,j,k)=0.0d0
169 ggthet(mm,m,l,i,j,k)=0.0d0
179 read (ithep,'(3a)') res1,res2,res3
180 read (ithep,*) aa0thet(i,j,k)
181 read (ithep,*)(aathet(l,i,j,k),l=1,ntheterm)
183 & ((bbthet(lll,ll,i,j,k),lll=1,nsingle),
184 & (ccthet(lll,ll,i,j,k),lll=1,nsingle),
185 & (ddthet(lll,ll,i,j,k),lll=1,nsingle),
186 & (eethet(lll,ll,i,j,k),lll=1,nsingle),ll=1,ntheterm2)
188 & (((ffthet(llll,lll,ll,i,j,k),ffthet(lll,llll,ll,i,j,k),
189 & ggthet(llll,lll,ll,i,j,k),ggthet(lll,llll,ll,i,j,k),
190 & llll=1,lll-1),lll=2,ndouble),ll=1,ntheterm3)
195 C For dummy ends assign glycine-type coefficients of theta-only terms; the
196 C coefficients of theta-and-gamma-dependent terms are zero.
201 aathet(l,i,j,nthetyp+1)=aathet(l,i,j,1)
202 aathet(l,nthetyp+1,i,j)=aathet(l,1,i,j)
204 aa0thet(i,j,nthetyp+1)=aa0thet(i,j,1)
205 aa0thet(nthetyp+1,i,j)=aa0thet(1,i,j)
208 aathet(l,nthetyp+1,i,nthetyp+1)=aathet(l,1,i,1)
210 aa0thet(nthetyp+1,i,nthetyp+1)=aa0thet(1,i,1)
213 C Control printout of the coefficients of virtual-bond-angle potentials
216 write (iout,'(//a)') 'Parameter of virtual-bond-angle potential'
220 write (iout,'(//4a)')
221 & 'Type ',onelett(i),onelett(j),onelett(k)
222 write (iout,'(//a,10x,a)') " l","a[l]"
223 write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k)
224 write (iout,'(i2,1pe15.5)')
225 & (l,aathet(l,i,j,k),l=1,ntheterm)
227 write (iout,'(//2h m,4(9x,a,3h[m,i1,1h]))')
228 & "b",l,"c",l,"d",l,"e",l
230 write (iout,'(i2,4(1pe15.5))') m,
231 & bbthet(m,l,i,j,k),ccthet(m,l,i,j,k),
232 & ddthet(m,l,i,j,k),eethet(m,l,i,j,k)
236 write (iout,'(//3hm,n,4(6x,a,5h[m,n,i1,1h]))')
237 & "f+",l,"f-",l,"g+",l,"g-",l
240 write (iout,'(i1,1x,i1,4(1pe15.5))') n,m,
241 & ffthet(n,m,l,i,j,k),ffthet(m,n,l,i,j,k),
242 & ggthet(n,m,l,i,j,k),ggthet(m,n,l,i,j,k)
255 C Read the parameters of the probability distribution/energy expression
256 C of the side chains.
259 read (irotam,'(3x,i3,f8.3)') nlob(i),dsc(i)
263 dsc_inv(i)=1.0D0/dsc(i)
274 read(irotam,*)(censc(k,1,i),k=1,3),((blower(k,l,1),l=1,k),k=1,3)
276 read (irotam,*) bsc(j,i)
277 read (irotam,*) (censc(k,j,i),k=1,3),
278 & ((blower(k,l,j),l=1,k),k=1,3)
285 akl=akl+blower(k,m,j)*blower(l,m,j)
296 write (iout,'(/a)') 'Parameters of side-chain local geometry'
300 write (iout,'(/3a,i2,a,f8.3)') 'Residue type: ',restyp(i),
301 & ' # of gaussian lobes:',nlobi,' dsc:',dsc(i)
302 c write (iout,'(/a,8x,i1,4(25x,i1))') 'Lobe:',(j,j=1,nlobi)
303 c write (iout,'(a,f10.4,4(16x,f10.4))')
304 c & 'Center ',(bsc(j,i),j=1,nlobi)
305 c write (iout,'(5(2x,3f8.4))') ((censc(k,j,i),k=1,3),j=1,nlobi)
306 write (iout,'(1h&,a,3(2h&&,f8.3,2h&&))')
307 & 'log h',(bsc(j,i),j=1,nlobi)
308 write (iout,'(1h&,a,3(1h&,f8.3,1h&,f8.3,1h&,f8.3,1h&))')
309 & 'x',((censc(k,j,i),k=1,3),j=1,nlobi)
316 c blower(k,l,j)=gaussc(ind,j,i)
321 write (iout,'(2h& ,5(2x,1h&,3(f7.3,1h&)))')
322 & ((gaussc(k,l,j,i),l=1,3),j=1,nlobi)
329 C Read scrot parameters for potentials determined from all-atom AM1 calculations
330 C added by Urszula Kozlowska 07/11/2007
338 read(irotam,*) sc_parmin(j,i)
346 C Read torsional parameters in old format
348 read (itorp,*) ntortyp,nterm_old
349 write (iout,*) 'ntortyp,nterm',ntortyp,nterm_old
350 read (itorp,*) (itortyp(i),i=1,ntyp)
355 read (itorp,*) kk,v1(k,j,i),v2(k,j,i)
361 write (iout,'(/a/)') 'Torsional constants:'
364 write (iout,'(2i3,6f10.5)') i,j,(v1(k,i,j),k=1,nterm_old)
365 write (iout,'(6x,6f10.5)') (v2(k,i,j),k=1,nterm_old)
371 C Read torsional parameters
373 read (itorp,*) ntortyp
374 read (itorp,*) (itortyp(i),i=1,ntyp)
375 write (iout,*) 'ntortyp',ntortyp
378 read (itorp,*) nterm(i,j),nlor(i,j)
382 read (itorp,*) kk,v1(k,i,j),v2(k,i,j)
383 v0ij=v0ij+si*v1(k,i,j)
387 read (itorp,*) kk,vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
388 v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2)
395 write (iout,'(/a/)') 'Torsional constants:'
398 write (iout,*) 'ityp',i,' jtyp',j
399 write (iout,*) 'Fourier constants'
401 write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j)
403 write (iout,*) 'Lorenz constants'
405 write (iout,'(3(1pe15.5))')
406 & vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
412 C 6/23/01 Read parameters for double torsionals
417 read (itordp,'(3a1)') t1,t2,t3
418 if (t1.ne.onelett(i) .or. t2.ne.onelett(j)
419 & .or. t3.ne.onelett(k)) then
420 write (iout,*) "Error in double torsional parameter file",
422 stop "Error in double torsional parameter file"
424 read (itordp,*) ntermd_1(i,j,k),ntermd_2(i,j,k)
425 read (itordp,*) (v1c(1,l,i,j,k),l=1,ntermd_1(i,j,k))
426 read (itordp,*) (v1s(1,l,i,j,k),l=1,ntermd_1(i,j,k))
427 read (itordp,*) (v1c(2,l,i,j,k),l=1,ntermd_1(i,j,k))
428 read (itordp,*) (v1s(2,l,i,j,k),l=1,ntermd_1(i,j,k))
429 read (itordp,*) ((v2c(l,m,i,j,k),v2c(m,l,i,j,k),
430 & v2s(l,m,i,j,k),v2s(m,l,i,j,k),m=1,l-1),l=1,ntermd_2(i,j,k))
436 write (iout,*) 'Constants for double torsionals'
440 write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
441 & ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k)
443 write (iout,*) 'Single angles:'
444 do l=1,ntermd_1(i,j,k)
445 write (iout,'(i5,2f10.5,5x,2f10.5)') l,
446 & v1c(1,l,i,j,k),v1s(1,l,i,j,k),
447 & v1c(2,l,i,j,k),v1s(2,l,i,j,k)
450 write (iout,*) 'Pairs of angles:'
451 write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
452 do l=1,ntermd_2(i,j,k)
453 write (iout,'(i5,20f10.5)')
454 & l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k))
457 write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
458 do l=1,ntermd_2(i,j,k)
459 write (iout,'(i5,20f10.5)')
460 & l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k))
469 C 5/21/07 (AL) Read coefficients of the backbone-local sidechain-local
470 C correlation energies.
472 read (isccor,*) nterm_sccor
478 & kk,v1sccor(k,i,j),v2sccor(k,i,j)
484 write (iout,'(/a/)') 'Torsional constants of SCCORR:'
487 write (iout,*) 'ityp',i,' jtyp',j
489 write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,j)
495 C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
496 C interaction energy of the Gly, Ala, and Pro prototypes.
498 read (ifourier,*) nloctyp
501 read (ifourier,*) (b(ii,i),ii=1,13)
503 write (iout,*) 'Type',i
504 write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii,i),ii=1,13)
508 B1tilde(1,i) = b(3,i)
509 B1tilde(2,i) =-b(5,i)
518 Ctilde(2,1,i)=-b(9,i)
526 Dtilde(2,1,i)=-b(8,i)
528 EE(1,1,i)= b(10,i)+b(11,i)
529 EE(2,2,i)=-b(10,i)+b(11,i)
530 EE(2,1,i)= b(12,i)-b(13,i)
531 EE(1,2,i)= b(12,i)+b(13,i)
535 write (iout,*) 'Type',i
537 c write (iout,'(f10.5)') B1(:,i)
538 write(iout,*) B1(1,i),B1(2,i)
540 c write (iout,'(f10.5)') B2(:,i)
541 write(iout,*) B2(1,i),B2(2,i)
544 write (iout,'(2f10.5)') CC(j,1,i),CC(j,2,i)
548 write (iout,'(2f10.5)') DD(j,1,i),DD(j,2,i)
552 write (iout,'(2f10.5)') EE(j,1,i),EE(j,2,i)
557 C Read electrostatic-interaction parameters
560 write (iout,'(/a)') 'Electrostatic interaction constants:'
561 write (iout,'(1x,a,1x,a,10x,a,11x,a,11x,a,11x,a)')
562 & 'IT','JT','APP','BPP','AEL6','AEL3'
564 read (ielep,*) ((epp(i,j),j=1,2),i=1,2)
565 read (ielep,*) ((rpp(i,j),j=1,2),i=1,2)
566 read (ielep,*) ((elpp6(i,j),j=1,2),i=1,2)
567 read (ielep,*) ((elpp3(i,j),j=1,2),i=1,2)
572 app (i,j)=epp(i,j)*rri*rri
573 bpp (i,j)=-2.0D0*epp(i,j)*rri
574 ael6(i,j)=elpp6(i,j)*4.2D0**6
575 ael3(i,j)=elpp3(i,j)*4.2D0**3
576 if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
577 & ael6(i,j),ael3(i,j)
581 C Read side-chain interaction parameters.
583 read (isidep,*) ipot,expon
584 if (ipot.lt.1 .or. ipot.gt.5) then
585 write (iout,'(2a)') 'Error while reading SC interaction',
586 & 'potential file - unknown potential type.'
590 write(iout,'(/3a,2i3)') 'Potential is ',potname(ipot),
591 & ', exponents are ',expon,2*expon
592 goto (10,20,30,30,40) ipot
593 C----------------------- LJ potential ---------------------------------
594 10 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),(sigma0(i),i=1,ntyp)
596 write (iout,'(/a/)') 'Parameters of the LJ potential:'
597 write (iout,'(a/)') 'The epsilon array:'
598 call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
599 write (iout,'(/a)') 'One-body parameters:'
600 write (iout,'(a,4x,a)') 'residue','sigma'
601 write (iout,'(a3,6x,f10.5)') (restyp(i),sigma0(i),i=1,ntyp)
604 C----------------------- LJK potential --------------------------------
605 20 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),
606 & (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp)
608 write (iout,'(/a/)') 'Parameters of the LJK potential:'
609 write (iout,'(a/)') 'The epsilon array:'
610 call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
611 write (iout,'(/a)') 'One-body parameters:'
612 write (iout,'(a,4x,2a)') 'residue',' sigma ',' r0 '
613 write (iout,'(a3,6x,2f10.5)') (restyp(i),sigma0(i),rr0(i),
617 C---------------------- GB or BP potential -----------------------------
618 30 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),
619 & (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip0(i),i=1,ntyp),
621 C For the GB potential convert sigma'**2 into chi'
624 chip(i)=(chip0(i)-1.0D0)/(chip0(i)+1.0D0)
628 write (iout,'(/a/)') 'Parameters of the BP potential:'
629 write (iout,'(a/)') 'The epsilon array:'
630 call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
631 write (iout,'(/a)') 'One-body parameters:'
632 write (iout,'(a,4x,4a)') 'residue',' sigma ','s||/s_|_^2',
634 write (iout,'(a3,6x,4f10.5)') (restyp(i),sigma0(i),sigii(i),
635 & chip(i),alp(i),i=1,ntyp)
638 C--------------------- GBV potential -----------------------------------
639 40 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),
640 & (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp),
641 & (chip(i),i=1,ntyp),(alp(i),i=1,ntyp)
643 write (iout,'(/a/)') 'Parameters of the GBV potential:'
644 write (iout,'(a/)') 'The epsilon array:'
645 call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
646 write (iout,'(/a)') 'One-body parameters:'
647 write (iout,'(a,4x,5a)') 'residue',' sigma ',' r0 ',
648 & 's||/s_|_^2',' chip ',' alph '
649 write (iout,'(a3,6x,5f10.5)') (restyp(i),sigma0(i),rr0(i),
650 & sigii(i),chip(i),alp(i),i=1,ntyp)
654 C-----------------------------------------------------------------------
655 C Calculate the "working" parameters of SC interactions.
663 sigma(i,j)=dsqrt(sigma0(i)**2+sigma0(j)**2)
664 sigma(j,i)=sigma(i,j)
665 rs0(i,j)=dwa16*sigma(i,j)
669 if (lprint) write (iout,'(/a/10x,7a/72(1h-))')
670 & 'Working parameters of the SC interactions:',
671 & ' a ',' b ',' augm ',' sigma ',' r0 ',
676 if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
685 sigeps=dsign(1.0D0,epsij)
687 aa(i,j)=epsij*rrij*rrij
688 bb(i,j)=-sigeps*epsij*rrij
696 ratsig1=sigt2sq/sigt1sq
697 ratsig2=1.0D0/ratsig1
698 chi(i,j)=(sigii1-1.0D0)/(sigii1+ratsig1)
699 if (j.gt.i) chi(j,i)=(sigii2-1.0D0)/(sigii2+ratsig2)
700 rsum_max=dsqrt(sigii1*sigt1sq+sigii2*sigt2sq)
704 c if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
705 sigmaii(i,j)=rsum_max
706 sigmaii(j,i)=rsum_max
708 c sigmaii(i,j)=r0(i,j)
709 c sigmaii(j,i)=r0(i,j)
711 cd write (iout,*) i,j,r0(i,j),sigma(i,j),rsum_max
712 if ((ipot.eq.2 .or. ipot.eq.5) .and. r0(i,j).gt.rsum_max) then
713 r_augm=sigma(i,j)*(rrij-sigma(i,j))/rrij
714 augm(i,j)=epsij*r_augm**(2*expon)
715 c augm(i,j)=0.5D0**(2*expon)*aa(i,j)
722 write (iout,'(2(a3,2x),3(1pe10.3),5(0pf8.3))')
723 & restyp(i),restyp(j),aa(i,j),bb(i,j),augm(i,j),
724 & sigma(i,j),r0(i,j),chi(i,j),chi(j,i)
729 C Define the SC-p interaction constants
739 C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates
741 c aad(i,1)=0.3D0*4.0D0**12
742 C Following line for constants currently implemented
743 C "Hard" SC-p repulsion (gives correct turn spacing in helices)
744 aad(i,1)=1.5D0*4.0D0**12
745 c aad(i,1)=0.17D0*5.6D0**12
747 C "Soft" SC-p repulsion
749 C Following line for constants currently implemented
750 c aad(i,1)=0.3D0*4.0D0**6
751 C "Hard" SC-p repulsion
752 bad(i,1)=3.0D0*4.0D0**6
753 c bad(i,1)=-2.0D0*0.17D0*5.6D0**6
762 C 8/9/01 Read the SC-p interaction constants from file
765 read (iscpp,*) (eps_scp(i,j),rscp(i,j),j=1,2)
768 aad(i,1)=dabs(eps_scp(i,1))*rscp(i,1)**12
769 aad(i,2)=dabs(eps_scp(i,2))*rscp(i,2)**12
770 bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6
771 bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6
775 write (iout,*) "Parameters of SC-p interactions:"
777 write (iout,'(4f8.3,4e12.4)') eps_scp(i,1),rscp(i,1),
778 & eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
783 C Define the constants of the disulfide bridge
787 c Old arbitrary potential - commented out.
792 c Constants of the disulfide-bond potential determined based on the RHF/6-31G**
793 c energy surface of diethyl disulfide.
794 c A. Liwo and U. Kozlowska, 11/24/03
804 write (iout,'(/a)') "Disulfide bridge parameters:"
805 write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
806 write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
807 write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
808 write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,