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,iblock),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,iblock),m=1,ntermd_2(i,j,k,iblock))
680 C Read of Side-chain backbone correlation parameters
681 C Modified 11 May 2012 by Adasko
684 read (isccor,*) nsccortyp
685 read (isccor,*) (isccortyp(i),i=1,ntyp)
686 c write (iout,*) 'ntortyp',ntortyp
688 cc maxinter is maximum interaction sites
692 read (isccor,*) nterm_sccor(i,j),nlor_sccor(i,j)
696 do k=1,nterm_sccor(i,j)
697 read (isccor,*) kk,v1sccor(k,l,i,j)
699 v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
702 do k=1,nlor_sccor(i,j)
703 read (isccor,*) kk,vlor1sccor(k,i,j),
704 & vlor2sccor(k,i,j),vlor3sccor(k,i,j)
705 v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
706 &(1+vlor3sccor(k,i,j)**2)
708 v0sccor(i,j)=v0ijsccor
715 write (iout,'(/a/)') 'Torsional constants:'
718 write (iout,*) 'ityp',i,' jtyp',j
719 write (iout,*) 'Fourier constants'
720 do k=1,nterm_sccor(i,j)
721 write (iout,'(2(1pe15.5))')v1sccor(k,l,i,j),v2sccor(k,l,i,j)
723 write (iout,*) 'Lorenz constants'
724 do k=1,nlor_sccor(i,j)
725 write (iout,'(3(1pe15.5))')
726 & vlor1sccor(k,i,j),vlor2sccor(k,i,j),vlor3sccor(k,i,j)
733 C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
734 C interaction energy of the Gly, Ala, and Pro prototypes.
736 read (ifourier,*) nloctyp
739 read (ifourier,*) (b(ii),ii=1,13)
741 write (iout,*) 'Type',i
742 write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13)
784 c Ctilde(1,1,i)=0.0d0
785 c Ctilde(1,2,i)=0.0d0
786 c Ctilde(2,1,i)=0.0d0
787 c Ctilde(2,2,i)=0.0d0
809 c Dtilde(1,1,i)=0.0d0
810 c Dtilde(1,2,i)=0.0d0
811 c Dtilde(2,1,i)=0.0d0
812 c Dtilde(2,2,i)=0.0d0
813 EE(1,1,i)= b(10)+b(11)
814 EE(2,2,i)=-b(10)+b(11)
815 EE(2,1,i)= b(12)-b(13)
816 EE(1,2,i)= b(12)+b(13)
817 EE(1,1,-i)= b(10)+b(11)
818 EE(2,2,-i)=-b(10)+b(11)
819 EE(2,1,-i)=-b(12)+b(13)
820 EE(1,2,-i)=-b(12)-b(13)
826 c ee(2,1,i)=ee(1,2,i)
830 write (iout,*) 'Type',i
832 c write (iout,'(f10.5)') B1(:,i)
833 write(iout,*) B1(1,i),B1(2,i)
835 c write (iout,'(f10.5)') B2(:,i)
836 write(iout,*) B2(1,i),B2(2,i)
839 write (iout,'(2f10.5)') CC(j,1,i),CC(j,2,i)
843 write (iout,'(2f10.5)') DD(j,1,i),DD(j,2,i)
847 write (iout,'(2f10.5)') EE(j,1,i),EE(j,2,i)
852 C Read electrostatic-interaction parameters
855 write (iout,'(/a)') 'Electrostatic interaction constants:'
856 write (iout,'(1x,a,1x,a,10x,a,11x,a,11x,a,11x,a)')
857 & 'IT','JT','APP','BPP','AEL6','AEL3'
859 read (ielep,*) ((epp(i,j),j=1,2),i=1,2)
860 read (ielep,*) ((rpp(i,j),j=1,2),i=1,2)
861 read (ielep,*) ((elpp6(i,j),j=1,2),i=1,2)
862 read (ielep,*) ((elpp3(i,j),j=1,2),i=1,2)
867 app (i,j)=epp(i,j)*rri*rri
868 bpp (i,j)=-2.0D0*epp(i,j)*rri
869 ael6(i,j)=elpp6(i,j)*4.2D0**6
870 ael3(i,j)=elpp3(i,j)*4.2D0**3
871 if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
872 & ael6(i,j),ael3(i,j)
876 C Read side-chain interaction parameters.
878 read (isidep,*) ipot,expon
879 if (ipot.lt.1 .or. ipot.gt.5) then
880 write (iout,'(2a)') 'Error while reading SC interaction',
881 & 'potential file - unknown potential type.'
885 write(iout,'(/3a,2i3)') 'Potential is ',potname(ipot),
886 & ', exponents are ',expon,2*expon
887 goto (10,20,30,30,40) ipot
888 C----------------------- LJ potential ---------------------------------
889 10 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),(sigma0(i),i=1,ntyp)
891 write (iout,'(/a/)') 'Parameters of the LJ potential:'
892 write (iout,'(a/)') 'The epsilon array:'
893 call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
894 write (iout,'(/a)') 'One-body parameters:'
895 write (iout,'(a,4x,a)') 'residue','sigma'
896 write (iout,'(a3,6x,f10.5)') (restyp(i),sigma0(i),i=1,ntyp)
899 C----------------------- LJK potential --------------------------------
900 20 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),
901 & (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp)
903 write (iout,'(/a/)') 'Parameters of the LJK potential:'
904 write (iout,'(a/)') 'The epsilon array:'
905 call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
906 write (iout,'(/a)') 'One-body parameters:'
907 write (iout,'(a,4x,2a)') 'residue',' sigma ',' r0 '
908 write (iout,'(a3,6x,2f10.5)') (restyp(i),sigma0(i),rr0(i),
912 C---------------------- GB or BP potential -----------------------------
913 30 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),
914 & (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip0(i),i=1,ntyp),
916 C For the GB potential convert sigma'**2 into chi'
919 chip(i)=(chip0(i)-1.0D0)/(chip0(i)+1.0D0)
923 write (iout,'(/a/)') 'Parameters of the BP potential:'
924 write (iout,'(a/)') 'The epsilon array:'
925 call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
926 write (iout,'(/a)') 'One-body parameters:'
927 write (iout,'(a,4x,4a)') 'residue',' sigma ','s||/s_|_^2',
929 write (iout,'(a3,6x,4f10.5)') (restyp(i),sigma0(i),sigii(i),
930 & chip(i),alp(i),i=1,ntyp)
933 C--------------------- GBV potential -----------------------------------
934 40 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),
935 & (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp),
936 & (chip(i),i=1,ntyp),(alp(i),i=1,ntyp)
938 write (iout,'(/a/)') 'Parameters of the GBV potential:'
939 write (iout,'(a/)') 'The epsilon array:'
940 call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
941 write (iout,'(/a)') 'One-body parameters:'
942 write (iout,'(a,4x,5a)') 'residue',' sigma ',' r0 ',
943 & 's||/s_|_^2',' chip ',' alph '
944 write (iout,'(a3,6x,5f10.5)') (restyp(i),sigma0(i),rr0(i),
945 & sigii(i),chip(i),alp(i),i=1,ntyp)
949 C-----------------------------------------------------------------------
950 C Calculate the "working" parameters of SC interactions.
958 sigma(i,j)=dsqrt(sigma0(i)**2+sigma0(j)**2)
959 sigma(j,i)=sigma(i,j)
960 rs0(i,j)=dwa16*sigma(i,j)
964 if (lprint) write (iout,'(/a/10x,7a/72(1h-))')
965 & 'Working parameters of the SC interactions:',
966 & ' a ',' b ',' augm ',' sigma ',' r0 ',
971 if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
980 sigeps=dsign(1.0D0,epsij)
982 aa(i,j)=epsij*rrij*rrij
983 bb(i,j)=-sigeps*epsij*rrij
991 ratsig1=sigt2sq/sigt1sq
992 ratsig2=1.0D0/ratsig1
993 chi(i,j)=(sigii1-1.0D0)/(sigii1+ratsig1)
994 if (j.gt.i) chi(j,i)=(sigii2-1.0D0)/(sigii2+ratsig2)
995 rsum_max=dsqrt(sigii1*sigt1sq+sigii2*sigt2sq)
999 c if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
1000 sigmaii(i,j)=rsum_max
1001 sigmaii(j,i)=rsum_max
1003 c sigmaii(i,j)=r0(i,j)
1004 c sigmaii(j,i)=r0(i,j)
1006 cd write (iout,*) i,j,r0(i,j),sigma(i,j),rsum_max
1007 if ((ipot.eq.2 .or. ipot.eq.5) .and. r0(i,j).gt.rsum_max) then
1008 r_augm=sigma(i,j)*(rrij-sigma(i,j))/rrij
1009 augm(i,j)=epsij*r_augm**(2*expon)
1010 c augm(i,j)=0.5D0**(2*expon)*aa(i,j)
1017 write (iout,'(2(a3,2x),3(1pe10.3),5(0pf8.3))')
1018 & restyp(i),restyp(j),aa(i,j),bb(i,j),augm(i,j),
1019 & sigma(i,j),r0(i,j),chi(i,j),chi(j,i)
1024 C Define the SC-p interaction constants
1028 C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates
1030 c aad(i,1)=0.3D0*4.0D0**12
1031 C Following line for constants currently implemented
1032 C "Hard" SC-p repulsion (gives correct turn spacing in helices)
1033 aad(i,1)=1.5D0*4.0D0**12
1034 c aad(i,1)=0.17D0*5.6D0**12
1036 C "Soft" SC-p repulsion
1038 C Following line for constants currently implemented
1039 c aad(i,1)=0.3D0*4.0D0**6
1040 C "Hard" SC-p repulsion
1041 bad(i,1)=3.0D0*4.0D0**6
1042 c bad(i,1)=-2.0D0*0.17D0*5.6D0**6
1051 C 8/9/01 Read the SC-p interaction constants from file
1054 read (iscpp,*) (eps_scp(i,j),rscp(i,j),j=1,2)
1057 aad(i,1)=dabs(eps_scp(i,1))*rscp(i,1)**12
1058 aad(i,2)=dabs(eps_scp(i,2))*rscp(i,2)**12
1059 bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6
1060 bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6
1064 write (iout,*) "Parameters of SC-p interactions:"
1066 write (iout,'(4f8.3,4e12.4)') eps_scp(i,1),rscp(i,1),
1067 & eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
1072 C Define the constants of the disulfide bridge
1076 c Old arbitrary potential - commented out.
1081 c Constants of the disulfide-bond potential determined based on the RHF/6-31G**
1082 c energy surface of diethyl disulfide.
1083 c A. Liwo and U. Kozlowska, 11/24/03
1094 write (iout,'(/a)') "Disulfide bridge parameters:"
1095 write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
1096 write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
1097 write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
1098 write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,