1 subroutine parmread(iparm,*)
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)
8 include 'DIMENSIONS.ZSCOPT'
9 include 'DIMENSIONS.FREE'
10 include 'COMMON.IOUNITS'
11 include 'COMMON.CHAIN'
12 include 'COMMON.INTERACT'
14 include 'COMMON.LOCAL'
15 include 'COMMON.TORSION'
16 include 'COMMON.FFIELD'
17 include 'COMMON.NAMES'
18 include 'COMMON.SBRIDGE'
19 include 'COMMON.WEIGHTS'
20 include 'COMMON.ENEPS'
21 include 'COMMON.SCCOR'
22 include 'COMMON.SCROT'
25 character*1 onelett(4) /"G","A","P","D"/
26 character*1 toronelet(-2:2)/"p","a","G","A","P"/
28 dimension blower(3,3,maxlob)
29 character*800 controlcard
30 character*256 bondname_t,thetname_t,rotname_t,torname_t,
31 & tordname_t,fouriername_t,elename_t,sidename_t,scpname_t,
37 double precision ip,mp
41 C Set LPRINT=.TRUE. for debugging
42 dwa16=2.0d0**(1.0d0/6.0d0)
45 C Assign virtual-bond length
49 call card_concat(controlcard,.true.)
52 key = wname(i)(:ilen(wname(i)))
53 call reada(controlcard,key(:ilen(key)),ww(i),1.0d0)
56 write (iout,*) "iparm",iparm," myparm",myparm
57 c If reading not own parameters, skip assignment
59 if (iparm.eq.myparm .or. .not.separate_parset) then
62 c Setup weights for UNRES
84 call card_concat(controlcard,.false.)
86 c Return if not own parameters
88 if (iparm.ne.myparm .and. separate_parset) return
90 call reads(controlcard,"BONDPAR",bondname_t,bondname)
91 open (ibond,file=bondname_t,status='old')
93 call reads(controlcard,"THETPAR",thetname_t,thetname)
94 open (ithep,file=thetname_t,status='old')
96 call reads(controlcard,"ROTPAR",rotname_t,rotname)
97 open (irotam,file=rotname_t,status='old')
99 call reads(controlcard,"TORPAR",torname_t,torname)
100 open (itorp,file=torname_t,status='old')
102 call reads(controlcard,"TORDPAR",tordname_t,tordname)
103 open (itordp,file=tordname_t,status='old')
105 call reads(controlcard,"SCCORAR",sccorname_t,sccorname)
106 open (isccor,file=sccorname_t,status='old')
108 call reads(controlcard,"FOURIER",fouriername_t,fouriername)
109 open (ifourier,file=fouriername_t,status='old')
111 call reads(controlcard,"ELEPAR",elename_t,elename)
112 open (ielep,file=elename_t,status='old')
114 call reads(controlcard,"SIDEPAR",sidename_t,sidename)
115 open (isidep,file=sidename_t,status='old')
117 call reads(controlcard,"SCPPAR",scpname_t,scpname)
118 open (iscpp,file=scpname_t,status='old')
120 write (iout,*) "Parameter set:",iparm
121 write (iout,*) "Energy-term weights:"
123 write (iout,'(a16,f10.5)') wname(i),ww(i)
125 write (iout,*) "Sidechain potential file : ",
126 & sidename_t(:ilen(sidename_t))
128 write (iout,*) "SCp potential file : ",
129 & scpname_t(:ilen(scpname_t))
131 write (iout,*) "Electrostatic potential file : ",
132 & elename_t(:ilen(elename_t))
133 write (iout,*) "Cumulant coefficient file : ",
134 & fouriername_t(:ilen(fouriername_t))
135 write (iout,*) "Torsional parameter file : ",
136 & torname_t(:ilen(torname_t))
137 write (iout,*) "Double torsional parameter file : ",
138 & tordname_t(:ilen(tordname_t))
139 write (iout,*) "Backbone-rotamer parameter file : ",
140 & sccorname(:ilen(sccorname))
141 write (iout,*) "Bond & inertia constant file : ",
142 & bondname_t(:ilen(bondname_t))
143 write (iout,*) "Bending parameter file : ",
144 & thetname_t(:ilen(thetname_t))
145 write (iout,*) "Rotamer parameter file : ",
146 & rotname_t(:ilen(rotname_t))
149 c Read the virtual-bond parameters, masses, and moments of inertia
150 c and Stokes' radii of the peptide group and side chains
153 read (ibond,*) vbldp0,akp
156 read (ibond,*) vbldsc0(1,i),aksc(1,i)
157 dsc(i) = vbldsc0(1,i)
161 dsc_inv(i)=1.0D0/dsc(i)
165 read (ibond,*) ijunk,vbldp0,akp,rjunk
167 read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
169 dsc(i) = vbldsc0(1,i)
173 dsc_inv(i)=1.0D0/dsc(i)
178 write(iout,'(/a/)')"Force constants virtual bonds:"
179 write (iout,'(a10,a3,6a10)') 'Type','N','VBL','K',
181 write(iout,'(a10,i3,6f10.5)') "p",1,vbldp0,akp,0.0d0
183 write (iout,'(a10,i3,6f10.5)') restyp(i),nbondterm(i),
184 & vbldsc0(1,i),aksc(1,i),abond0(1,i)
186 write (iout,'(13x,3f10.5)')
187 & vbldsc0(j,i),aksc(j,i),abond0(j,i)
193 C Read the parameters of the probability distribution/energy expression
194 C of the virtual-bond valence angles theta
197 read (ithep,*) a0thet(i),(athet(j,i,1,1),j=1,2),
198 & (bthet(j,i,1,1),j=1,2)
199 read (ithep,*) (polthet(j,i),j=0,3)
200 read (ithep,*) (gthet(j,i),j=1,3)
201 read (ithep,*) theta0(i),sig0(i),sigc0(i)
205 athet(1,i,1,-1)=athet(1,i,1,1)
206 athet(2,i,1,-1)=athet(2,i,1,1)
207 bthet(1,i,1,-1)=-bthet(1,i,1,1)
208 bthet(2,i,1,-1)=-bthet(2,i,1,1)
209 athet(1,i,-1,1)=-athet(1,i,1,1)
210 athet(2,i,-1,1)=-athet(2,i,1,1)
211 bthet(1,i,-1,1)=bthet(1,i,1,1)
212 bthet(2,i,-1,1)=bthet(2,i,1,1)
216 athet(1,i,-1,-1)=athet(1,-i,1,1)
217 athet(2,i,-1,-1)=-athet(2,-i,1,1)
218 bthet(1,i,-1,-1)=bthet(1,-i,1,1)
219 bthet(2,i,-1,-1)=-bthet(2,-i,1,1)
220 athet(1,i,-1,1)=athet(1,-i,1,1)
221 athet(2,i,-1,1)=-athet(2,-i,1,1)
222 bthet(1,i,-1,1)=-bthet(1,-i,1,1)
223 bthet(2,i,-1,1)=bthet(2,-i,1,1)
224 athet(1,i,1,-1)=-athet(1,-i,1,1)
225 athet(2,i,1,-1)=athet(2,-i,1,1)
226 bthet(1,i,1,-1)=bthet(1,-i,1,1)
227 bthet(2,i,1,-1)=-bthet(2,-i,1,1)
232 polthet(j,i)=polthet(j,-i)
235 gthet(j,i)=gthet(j,-i)
241 c & 'Parameters of the virtual-bond valence angles:'
242 c write (iout,'(/a/9x,5a/79(1h-))') 'Fourier coefficients:',
243 c & ' ATHETA0 ',' A1 ',' A2 ',
246 c write(iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,
247 c & a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2)
249 c write (iout,'(/a/9x,5a/79(1h-))')
250 c & 'Parameters of the expression for sigma(theta_c):',
251 c & ' ALPH0 ',' ALPH1 ',' ALPH2 ',
252 c & ' ALPH3 ',' SIGMA0C '
254 c write (iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,
255 c & (polthet(j,i),j=0,3),sigc0(i)
257 c write (iout,'(/a/9x,5a/79(1h-))')
258 c & 'Parameters of the second gaussian:',
259 c & ' THETA0 ',' SIGMA0 ',' G1 ',
262 c write (iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,theta0(i),
263 c & sig0(i),(gthet(j,i),j=1,3)
266 & 'Parameters of the virtual-bond valence angles:'
267 write (iout,'(/a/9x,5a/79(1h-))')
268 & 'Coefficients of expansion',
269 & ' theta0 ',' a1*10^2 ',' a2*10^2 ',
270 & ' b1*10^1 ',' b2*10^1 '
272 write(iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),
273 & a0thet(i),(100*athet(j,i,1,1),j=1,2),
274 & (10*bthet(j,i,1,1),j=1,2)
276 write (iout,'(/a/9x,5a/79(1h-))')
277 & 'Parameters of the expression for sigma(theta_c):',
278 & ' alpha0 ',' alph1 ',' alph2 ',
279 & ' alhp3 ',' sigma0c '
281 write (iout,'(a3,1h&,2x,5(1pe12.3,1h&))') restyp(i),
282 & (polthet(j,i),j=0,3),sigc0(i)
284 write (iout,'(/a/9x,5a/79(1h-))')
285 & 'Parameters of the second gaussian:',
286 & ' theta0 ',' sigma0*10^2 ',' G1*10^-1',
289 write (iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),theta0(i),
290 & 100*sig0(i),gthet(1,i)*0.1D0,gthet(2,i),gthet(3,i)*10.0D0
295 C Read the parameters of Utheta determined from ab initio surfaces
296 C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
298 read (ithep,*) nthetyp,ntheterm,ntheterm2,
299 & ntheterm3,nsingle,ndouble
300 nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
301 read (ithep,*) (ithetyp(i),i=1,ntyp1)
307 aathet(l,i,j,k)=0.0d0
311 bbthet(m,l,i,j,k)=0.0d0
312 ccthet(m,l,i,j,k)=0.0d0
313 ddthet(m,l,i,j,k)=0.0d0
314 eethet(m,l,i,j,k)=0.0d0
320 ffthet(mm,m,l,i,j,k)=0.0d0
321 ggthet(mm,m,l,i,j,k)=0.0d0
331 read (ithep,'(3a)') res1,res2,res3
332 read (ithep,*) aa0thet(i,j,k)
333 read (ithep,*)(aathet(l,i,j,k),l=1,ntheterm)
335 & ((bbthet(lll,ll,i,j,k),lll=1,nsingle),
336 & (ccthet(lll,ll,i,j,k),lll=1,nsingle),
337 & (ddthet(lll,ll,i,j,k),lll=1,nsingle),
338 & (eethet(lll,ll,i,j,k),lll=1,nsingle),ll=1,ntheterm2)
340 & (((ffthet(llll,lll,ll,i,j,k),ffthet(lll,llll,ll,i,j,k),
341 & ggthet(llll,lll,ll,i,j,k),ggthet(lll,llll,ll,i,j,k),
342 & llll=1,lll-1),lll=2,ndouble),ll=1,ntheterm3)
347 C For dummy ends assign glycine-type coefficients of theta-only terms; the
348 C coefficients of theta-and-gamma-dependent terms are zero.
353 aathet(l,i,j,nthetyp+1)=aathet(l,i,j,1)
354 aathet(l,nthetyp+1,i,j)=aathet(l,1,i,j)
356 aa0thet(i,j,nthetyp+1)=aa0thet(i,j,1)
357 aa0thet(nthetyp+1,i,j)=aa0thet(1,i,j)
360 aathet(l,nthetyp+1,i,nthetyp+1)=aathet(l,1,i,1)
362 aa0thet(nthetyp+1,i,nthetyp+1)=aa0thet(1,i,1)
365 C Control printout of the coefficients of virtual-bond-angle potentials
368 write (iout,'(//a)') 'Parameter of virtual-bond-angle potential'
372 write (iout,'(//4a)')
373 & 'Type ',onelett(i),onelett(j),onelett(k)
374 write (iout,'(//a,10x,a)') " l","a[l]"
375 write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k)
376 write (iout,'(i2,1pe15.5)')
377 & (l,aathet(l,i,j,k),l=1,ntheterm)
379 write (iout,'(//2h m,4(9x,a,3h[m,i1,1h]))')
380 & "b",l,"c",l,"d",l,"e",l
382 write (iout,'(i2,4(1pe15.5))') m,
383 & bbthet(m,l,i,j,k),ccthet(m,l,i,j,k),
384 & ddthet(m,l,i,j,k),eethet(m,l,i,j,k)
388 write (iout,'(//3hm,n,4(6x,a,5h[m,n,i1,1h]))')
389 & "f+",l,"f-",l,"g+",l,"g-",l
392 write (iout,'(i1,1x,i1,4(1pe15.5))') n,m,
393 & ffthet(n,m,l,i,j,k),ffthet(m,n,l,i,j,k),
394 & ggthet(n,m,l,i,j,k),ggthet(m,n,l,i,j,k)
407 C Read the parameters of the probability distribution/energy expression
408 C of the side chains.
411 read (irotam,'(3x,i3,f8.3)') nlob(i),dsc(i)
415 dsc_inv(i)=1.0D0/dsc(i)
426 read(irotam,*)(censc(k,1,i),k=1,3),((blower(k,l,1),l=1,k),k=1,3)
427 censc(1,1,-i)=censc(1,1,i)
428 censc(2,1,-i)=censc(2,1,i)
429 censc(3,1,-i)=-censc(3,1,i)
431 read (irotam,*) bsc(j,i)
432 read (irotam,*) (censc(k,j,i),k=1,3),
433 & ((blower(k,l,j),l=1,k),k=1,3)
434 censc(1,j,-i)=censc(1,j,i)
435 censc(2,j,-i)=censc(2,j,i)
436 censc(3,j,-i)=-censc(3,j,i)
443 akl=akl+blower(k,m,j)*blower(l,m,j)
447 if (((k.eq.3).and.(l.ne.3))
448 & .or.((l.eq.3).and.(k.ne.3))) then
449 gaussc(k,l,j,-i)=-akl
450 gaussc(l,k,j,-i)=-akl
462 write (iout,'(/a)') 'Parameters of side-chain local geometry'
466 write (iout,'(/3a,i2,a,f8.3)') 'Residue type: ',restyp(i),
467 & ' # of gaussian lobes:',nlobi,' dsc:',dsc(i)
468 c write (iout,'(/a,8x,i1,4(25x,i1))') 'Lobe:',(j,j=1,nlobi)
469 c write (iout,'(a,f10.4,4(16x,f10.4))')
470 c & 'Center ',(bsc(j,i),j=1,nlobi)
471 c write (iout,'(5(2x,3f8.4))') ((censc(k,j,i),k=1,3),j=1,nlobi)
472 write (iout,'(1h&,a,3(2h&&,f8.3,2h&&))')
473 & 'log h',(bsc(j,i),j=1,nlobi)
474 write (iout,'(1h&,a,3(1h&,f8.3,1h&,f8.3,1h&,f8.3,1h&))')
475 & 'x',((censc(k,j,i),k=1,3),j=1,nlobi)
482 c blower(k,l,j)=gaussc(ind,j,i)
487 write (iout,'(2h& ,5(2x,1h&,3(f7.3,1h&)))')
488 & ((gaussc(k,l,j,i),l=1,3),j=1,nlobi)
495 C Read scrot parameters for potentials determined from all-atom AM1 calculations
496 C added by Urszula Kozlowska 07/11/2007
504 read(irotam,*) sc_parmin(j,i)
512 C Read torsional parameters in old format
514 read (itorp,*) ntortyp,nterm_old
515 write (iout,*) 'ntortyp,nterm',ntortyp,nterm_old
516 read (itorp,*) (itortyp(i),i=1,ntyp)
521 read (itorp,*) kk,v1(k,j,i),v2(k,j,i)
527 write (iout,'(/a/)') 'Torsional constants:'
530 write (iout,'(2i3,6f10.5)') i,j,(v1(k,i,j),k=1,nterm_old)
531 write (iout,'(6x,6f10.5)') (v2(k,i,j),k=1,nterm_old)
539 C Read torsional parameters
541 read (itorp,*) ntortyp
542 read (itorp,*) (itortyp(i),i=1,ntyp)
545 itortyp(i)=-itortyp(-i)
547 c write (iout,*) 'ntortyp',ntortyp
549 do j=-ntortyp+1,ntortyp-1
550 read (itorp,*) nterm(i,j,iblock),
552 nterm(-i,-j,iblock)=nterm(i,j,iblock)
553 nlor(-i,-j,iblock)=nlor(i,j,iblock)
556 do k=1,nterm(i,j,iblock)
557 read (itorp,*) kk,v1(k,i,j,iblock),v2(k,i,j,iblock)
558 v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
559 v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
560 v0ij=v0ij+si*v1(k,i,j,iblock)
563 do k=1,nlor(i,j,iblock)
564 read (itorp,*) kk,vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
565 v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2)
568 v0(-i,-j,iblock)=v0ij
574 write (iout,'(/a/)') 'Torsional constants:'
577 write (iout,*) 'ityp',i,' jtyp',j
578 write (iout,*) 'Fourier constants'
579 do k=1,nterm(i,j,iblock)
580 write (iout,'(2(1pe15.5))') v1(k,i,j,iblock),
583 write (iout,*) 'Lorenz constants'
584 do k=1,nlor(i,j,iblock)
585 write (iout,'(3(1pe15.5))')
586 & vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
592 C 6/23/01 Read parameters for double torsionals
596 do j=-ntortyp+1,ntortyp-1
597 do k=-ntortyp+1,ntortyp-1
598 read (itordp,'(3a1)') t1,t2,t3
599 if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j)
600 & .or. t3.ne.toronelet(k)) then
601 write (iout,*) "Error in double torsional parameter file",
603 stop "Error in double torsional parameter file"
605 read (itordp,*) ntermd_1(i,j,k,iblock),
606 & ntermd_2(i,j,k,iblock)
607 ntermd_1(-i,-j,-k,iblock)=ntermd_1(i,j,k,iblock)
608 ntermd_2(-i,-j,-k,iblock)=ntermd_2(i,j,k,iblock)
609 read (itordp,*) (v1c(1,l,i,j,k,iblock),l=1,
610 & ntermd_1(i,j,k,iblock))
611 read (itordp,*) (v1s(1,l,i,j,k,iblock),l=1,
612 & ntermd_1(i,j,k,iblock))
613 read (itordp,*) (v1c(2,l,i,j,k,iblock),l=1,
614 & ntermd_1(i,j,k,iblock))
615 read (itordp,*) (v1s(2,l,i,j,k,iblock),l=1,
616 & ntermd_1(i,j,k,iblock))
617 C Martix of D parameters for one dimesional foureir series
618 do l=1,ntermd_1(i,j,k,iblock)
619 v1c(1,l,-i,-j,-k,iblock)=v1c(1,l,i,j,k,iblock)
620 v1s(1,l,-i,-j,-k,iblock)=-v1s(1,l,i,j,k,iblock)
621 v1c(2,l,-i,-j,-k,iblock)=v1c(2,l,i,j,k,iblock)
622 v1s(2,l,-i,-j,-k,iblock)=-v1s(2,l,i,j,k,iblock)
623 c write(iout,*) "whcodze" ,
624 c & v1s(2,l,-i,-j,-k,iblock),v1s(2,l,i,j,k,iblock)
626 read (itordp,*) ((v2c(l,m,i,j,k,iblock),
627 & v2c(m,l,i,j,k,iblock),v2s(l,m,i,j,k,iblock),
628 & v2s(m,l,i,j,k,iblock),
629 & m=1,l-1),l=1,ntermd_2(i,j,k,iblock))
630 C Martix of D parameters for two dimesional fourier series
631 do l=1,ntermd_2(i,j,k,iblock)
633 v2c(l,m,-i,-j,-k,iblock)=v2c(l,m,i,j,k,iblock)
634 v2c(m,l,-i,-j,-k,iblock)=v2c(m,l,i,j,k,iblock)
635 v2s(l,m,-i,-j,-k,iblock)=-v2s(l,m,i,j,k,iblock)
636 v2s(m,l,-i,-j,-k,iblock)=-v2s(m,l,i,j,k,iblock)
645 write (iout,*) 'Constants for double torsionals'
648 do j=-ntortyp+1,ntortyp-1
649 do k=-ntortyp+1,ntortyp-1
650 write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
651 & ' nsingle',ntermd_1(i,j,k,iblock),
652 & ' ndouble',ntermd_2(i,j,k,iblock)
654 write (iout,*) 'Single angles:'
655 do l=1,ntermd_1(i,j,k,iblock)
656 write (iout,'(i5,2f10.5,5x,2f10.5)') l,
657 & v1c(1,l,i,j,k,iblock),v1s(1,l,i,j,k,iblock),
658 & v1c(2,l,i,j,k,iblock),v1s(2,l,i,j,k,iblock)
661 write (iout,*) 'Pairs of angles:'
662 write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
663 do l=1,ntermd_2(i,j,k,iblock)
664 write (iout,'(i5,20f10.5)')
665 & l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k,iblock))
668 write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
669 do l=1,ntermd_2(i,j,k,iblock)
670 write (iout,'(i5,20f10.5)')
671 & l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k,iblock))
679 C Read of Side-chain backbone correlation parameters
680 C Modified 11 May 2012 by Adasko
683 read (isccor,*) nsccortyp
684 read (isccor,*) (isccortyp(i),i=1,ntyp)
685 c write (iout,*) 'ntortyp',ntortyp
687 cc maxinter is maximum interaction sites
691 read (isccor,*) nterm_sccor(i,j),nlor_sccor(i,j)
695 do k=1,nterm_sccor(i,j)
696 read (isccor,*) kk,v1sccor(k,l,i,j)
698 v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
701 do k=1,nlor_sccor(i,j)
702 read (isccor,*) kk,vlor1sccor(k,i,j),
703 & vlor2sccor(k,i,j),vlor3sccor(k,i,j)
704 v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
705 &(1+vlor3sccor(k,i,j)**2)
707 v0sccor(i,j)=v0ijsccor
714 write (iout,'(/a/)') 'Torsional constants:'
717 write (iout,*) 'ityp',i,' jtyp',j
718 write (iout,*) 'Fourier constants'
719 do k=1,nterm_sccor(i,j)
720 write (iout,'(2(1pe15.5))')v1sccor(k,l,i,j),v2sccor(k,l,i,j)
722 write (iout,*) 'Lorenz constants'
723 do k=1,nlor_sccor(i,j)
724 write (iout,'(3(1pe15.5))')
725 & vlor1sccor(k,i,j),vlor2sccor(k,i,j),vlor3sccor(k,i,j)
732 C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
733 C interaction energy of the Gly, Ala, and Pro prototypes.
735 read (ifourier,*) nloctyp
737 read (ifourier,*,end=115,err=115)
738 read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
740 write (iout,*) 'Type',i
741 write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13)
783 c Ctilde(1,1,i)=0.0d0
784 c Ctilde(1,2,i)=0.0d0
785 c Ctilde(2,1,i)=0.0d0
786 c Ctilde(2,2,i)=0.0d0
808 c Dtilde(1,1,i)=0.0d0
809 c Dtilde(1,2,i)=0.0d0
810 c Dtilde(2,1,i)=0.0d0
811 c Dtilde(2,2,i)=0.0d0
812 EE(1,1,i)= b(10)+b(11)
813 EE(2,2,i)=-b(10)+b(11)
814 EE(2,1,i)= b(12)-b(13)
815 EE(1,2,i)= b(12)+b(13)
816 EE(1,1,-i)= b(10)+b(11)
817 EE(2,2,-i)=-b(10)+b(11)
818 EE(2,1,-i)=-b(12)+b(13)
819 EE(1,2,-i)=-b(12)-b(13)
825 c ee(2,1,i)=ee(1,2,i)
829 write (iout,*) 'Type',i
831 c write (iout,'(f10.5)') B1(:,i)
832 write(iout,*) B1(1,i),B1(2,i)
834 c write (iout,'(f10.5)') B2(:,i)
835 write(iout,*) B2(1,i),B2(2,i)
838 write (iout,'(2f10.5)') CC(j,1,i),CC(j,2,i)
842 write (iout,'(2f10.5)') DD(j,1,i),DD(j,2,i)
846 write (iout,'(2f10.5)') EE(j,1,i),EE(j,2,i)
851 C Read electrostatic-interaction parameters
854 write (iout,'(/a)') 'Electrostatic interaction constants:'
855 write (iout,'(1x,a,1x,a,10x,a,11x,a,11x,a,11x,a)')
856 & 'IT','JT','APP','BPP','AEL6','AEL3'
858 read (ielep,*) ((epp(i,j),j=1,2),i=1,2)
859 read (ielep,*) ((rpp(i,j),j=1,2),i=1,2)
860 read (ielep,*) ((elpp6(i,j),j=1,2),i=1,2)
861 read (ielep,*) ((elpp3(i,j),j=1,2),i=1,2)
866 app (i,j)=epp(i,j)*rri*rri
867 bpp (i,j)=-2.0D0*epp(i,j)*rri
868 ael6(i,j)=elpp6(i,j)*4.2D0**6
869 ael3(i,j)=elpp3(i,j)*4.2D0**3
870 if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
871 & ael6(i,j),ael3(i,j)
875 C Read side-chain interaction parameters.
877 read (isidep,*) ipot,expon
878 if (ipot.lt.1 .or. ipot.gt.5) then
879 write (iout,'(2a)') 'Error while reading SC interaction',
880 & 'potential file - unknown potential type.'
884 write(iout,'(/3a,2i3)') 'Potential is ',potname(ipot),
885 & ', exponents are ',expon,2*expon
886 goto (10,20,30,30,40) ipot
887 C----------------------- LJ potential ---------------------------------
888 10 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),(sigma0(i),i=1,ntyp)
890 write (iout,'(/a/)') 'Parameters of the LJ potential:'
891 write (iout,'(a/)') 'The epsilon array:'
892 call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
893 write (iout,'(/a)') 'One-body parameters:'
894 write (iout,'(a,4x,a)') 'residue','sigma'
895 write (iout,'(a3,6x,f10.5)') (restyp(i),sigma0(i),i=1,ntyp)
898 C----------------------- LJK potential --------------------------------
899 20 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),
900 & (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp)
902 write (iout,'(/a/)') 'Parameters of the LJK potential:'
903 write (iout,'(a/)') 'The epsilon array:'
904 call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
905 write (iout,'(/a)') 'One-body parameters:'
906 write (iout,'(a,4x,2a)') 'residue',' sigma ',' r0 '
907 write (iout,'(a3,6x,2f10.5)') (restyp(i),sigma0(i),rr0(i),
911 C---------------------- GB or BP potential -----------------------------
912 30 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),
913 & (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip0(i),i=1,ntyp),
915 C For the GB potential convert sigma'**2 into chi'
918 chip(i)=(chip0(i)-1.0D0)/(chip0(i)+1.0D0)
922 write (iout,'(/a/)') 'Parameters of the BP potential:'
923 write (iout,'(a/)') 'The epsilon array:'
924 call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
925 write (iout,'(/a)') 'One-body parameters:'
926 write (iout,'(a,4x,4a)') 'residue',' sigma ','s||/s_|_^2',
928 write (iout,'(a3,6x,4f10.5)') (restyp(i),sigma0(i),sigii(i),
929 & chip(i),alp(i),i=1,ntyp)
932 C--------------------- GBV potential -----------------------------------
933 40 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),
934 & (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp),
935 & (chip(i),i=1,ntyp),(alp(i),i=1,ntyp)
937 write (iout,'(/a/)') 'Parameters of the GBV potential:'
938 write (iout,'(a/)') 'The epsilon array:'
939 call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
940 write (iout,'(/a)') 'One-body parameters:'
941 write (iout,'(a,4x,5a)') 'residue',' sigma ',' r0 ',
942 & 's||/s_|_^2',' chip ',' alph '
943 write (iout,'(a3,6x,5f10.5)') (restyp(i),sigma0(i),rr0(i),
944 & sigii(i),chip(i),alp(i),i=1,ntyp)
948 C-----------------------------------------------------------------------
949 C Calculate the "working" parameters of SC interactions.
957 sigma(i,j)=dsqrt(sigma0(i)**2+sigma0(j)**2)
958 sigma(j,i)=sigma(i,j)
959 rs0(i,j)=dwa16*sigma(i,j)
963 if (lprint) write (iout,'(/a/10x,7a/72(1h-))')
964 & 'Working parameters of the SC interactions:',
965 & ' a ',' b ',' augm ',' sigma ',' r0 ',
970 if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
979 sigeps=dsign(1.0D0,epsij)
981 aa(i,j)=epsij*rrij*rrij
982 bb(i,j)=-sigeps*epsij*rrij
990 ratsig1=sigt2sq/sigt1sq
991 ratsig2=1.0D0/ratsig1
992 chi(i,j)=(sigii1-1.0D0)/(sigii1+ratsig1)
993 if (j.gt.i) chi(j,i)=(sigii2-1.0D0)/(sigii2+ratsig2)
994 rsum_max=dsqrt(sigii1*sigt1sq+sigii2*sigt2sq)
998 c if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
999 sigmaii(i,j)=rsum_max
1000 sigmaii(j,i)=rsum_max
1002 c sigmaii(i,j)=r0(i,j)
1003 c sigmaii(j,i)=r0(i,j)
1005 cd write (iout,*) i,j,r0(i,j),sigma(i,j),rsum_max
1006 if ((ipot.eq.2 .or. ipot.eq.5) .and. r0(i,j).gt.rsum_max) then
1007 r_augm=sigma(i,j)*(rrij-sigma(i,j))/rrij
1008 augm(i,j)=epsij*r_augm**(2*expon)
1009 c augm(i,j)=0.5D0**(2*expon)*aa(i,j)
1016 write (iout,'(2(a3,2x),3(1pe10.3),5(0pf8.3))')
1017 & restyp(i),restyp(j),aa(i,j),bb(i,j),augm(i,j),
1018 & sigma(i,j),r0(i,j),chi(i,j),chi(j,i)
1023 C Define the SC-p interaction constants
1027 C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates
1029 c aad(i,1)=0.3D0*4.0D0**12
1030 C Following line for constants currently implemented
1031 C "Hard" SC-p repulsion (gives correct turn spacing in helices)
1032 aad(i,1)=1.5D0*4.0D0**12
1033 c aad(i,1)=0.17D0*5.6D0**12
1035 C "Soft" SC-p repulsion
1037 C Following line for constants currently implemented
1038 c aad(i,1)=0.3D0*4.0D0**6
1039 C "Hard" SC-p repulsion
1040 bad(i,1)=3.0D0*4.0D0**6
1041 c bad(i,1)=-2.0D0*0.17D0*5.6D0**6
1050 C 8/9/01 Read the SC-p interaction constants from file
1053 read (iscpp,*) (eps_scp(i,j),rscp(i,j),j=1,2)
1056 aad(i,1)=dabs(eps_scp(i,1))*rscp(i,1)**12
1057 aad(i,2)=dabs(eps_scp(i,2))*rscp(i,2)**12
1058 bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6
1059 bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6
1063 write (iout,*) "Parameters of SC-p interactions:"
1065 write (iout,'(4f8.3,4e12.4)') eps_scp(i,1),rscp(i,1),
1066 & eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
1071 C Define the constants of the disulfide bridge
1075 c Old arbitrary potential - commented out.
1080 c Constants of the disulfide-bond potential determined based on the RHF/6-31G**
1081 c energy surface of diethyl disulfide.
1082 c A. Liwo and U. Kozlowska, 11/24/03
1093 write (iout,'(/a)') "Disulfide bridge parameters:"
1094 write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
1095 write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
1096 write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
1097 write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,