- Timestamp:
- 09/24/08 15:27:03 (16 years ago)
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- 4fd4338
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- a52fb83
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enylun.f
ra52fb83 rc076b43 10 10 ! Jan H. Meinke, Sandipan Mohanty 11 11 ! 12 subroutine set_local_constr(ires,frst,lst,root) 13 include 'INCL.H' 14 include 'incl_lund.h' 15 integer ires,frst,lst,root 16 do iat1=iCa(ires)+frst,iCa(ires)+lst 17 do iat2=iat1+1,iCa(ires)+lst 18 matcon(iat2-iat1,iat1)=0 19 matcon(iat1-iat2,iat2)=0 20 enddo 21 enddo 22 iat1=iCa(ires)+root 23 do iat2=iCa(ires)+root,iCa(ires)+lst 24 matcon(iat2-iat1,iat1)=0 25 matcon(iat1-iat2,iat2)=0 26 enddo 27 end subroutine set_local_constr 28 12 29 subroutine init_lundff 13 30 include 'INCL.H' … … 19 36 ! Some parameters in the Lund force field. 20 37 ! The correspondence between internal energy scale and kcal/mol 21 eunit=1.3315 38 eunit=1.3315d0 39 ! eunit=1.0 22 40 ! Bias 23 kbias=100.0 *eunit41 kbias=100.0d0*eunit 24 42 ! print *,'Bias' 25 43 ! Hydrogen bonds 26 epshb1=3.1 *eunit27 epshb2=2.0 *eunit28 sighb=2.0 29 cthb=4.5 44 epshb1=3.1d0*eunit 45 epshb2=2.0d0*eunit 46 sighb=2.0d0 47 cthb=4.5d0 30 48 cthb2=cthb*cthb 31 powa=0.5 32 powb=0.5 33 blhb=-30.0 *(((sighb/cthb)**10-(sighb/cthb)**12))/cthb249 powa=0.5d0 50 powb=0.5d0 51 blhb=-30.0d0*(((sighb/cthb)**10-(sighb/cthb)**12))/cthb2 34 52 alhb=-(5*((sighb/cthb)**12)-6*((sighb/cthb)**10))-blhb*cthb2 35 53 sighb2=sighb*sighb 36 cdon=1.0 37 cacc=(1.0 /1.23)**powb38 csacc=(1.0 /1.25)**powb54 cdon=1.0d0 55 cacc=(1.0d0/1.23d0)**powb 56 csacc=(1.0d0/1.25d0)**powb 39 57 ! print *,'Hydrogen bonds' 40 58 ! Hydrophobicity 41 59 ! print *,'Hydrophobicity with nhptyp = ',nhptyp 42 60 43 hpstrg(1)=0.0 *eunit44 hpstrg(2)=0.1 *eunit45 hpstrg(3)=0.1 *eunit46 hpstrg(4)=0.1 *eunit47 hpstrg(5)=0.9 *eunit48 hpstrg(6)=2.8 *eunit49 hpstrg(7)=0.1 *eunit50 hpstrg(8)=2.8 *eunit51 hpstrg(9)=3.2 *eunit61 hpstrg(1)=0.0d0*eunit 62 hpstrg(2)=0.1d0*eunit 63 hpstrg(3)=0.1d0*eunit 64 hpstrg(4)=0.1d0*eunit 65 hpstrg(5)=0.9d0*eunit 66 hpstrg(6)=2.8d0*eunit 67 hpstrg(7)=0.1d0*eunit 68 hpstrg(8)=2.8d0*eunit 69 hpstrg(9)=3.2d0*eunit 52 70 53 71 do i=1,mxrs … … 64 82 & .or.(mynm.eq.'pron').or.(mynm.eq.'pro+')) then 65 83 prlvr=.true. ! residue i is a proline variant 84 print *, 'proline variant ',mynm,i 66 85 else 67 86 prlvr=.false. … … 86 105 ihpat(i,2)=iCa(i)+5 87 106 ihpat(i,3)=iCa(i)+7 88 ihpat(i, 3)=iCa(i)+11107 ihpat(i,4)=iCa(i)+11 89 108 else if (mynm.eq.'ile') then 90 109 nhpat(i)=4 … … 92 111 ihpat(i,2)=iCa(i)+4 93 112 ihpat(i,3)=iCa(i)+8 94 ihpat(i, 3)=iCa(i)+11113 ihpat(i,4)=iCa(i)+11 95 114 else if (mynm.eq.'met') then 96 115 nhpat(i)=4 … … 98 117 ihpat(i,2)=iCa(i)+5 99 118 ihpat(i,3)=iCa(i)+8 100 ihpat(i, 3)=iCa(i)+9119 ihpat(i,4)=iCa(i)+9 101 120 else if (mynm.eq.'phe') then 102 121 nhpat(i)=6 … … 104 123 ihpat(i,2)=iCa(i)+6 105 124 ihpat(i,3)=iCa(i)+8 106 ihpat(i, 3)=iCa(i)+10107 ihpat(i, 3)=iCa(i)+12108 ihpat(i, 3)=iCa(i)+14125 ihpat(i,4)=iCa(i)+10 126 ihpat(i,5)=iCa(i)+12 127 ihpat(i,6)=iCa(i)+14 109 128 else if (mynm.eq.'tyr') then 110 129 nhpat(i)=6 … … 112 131 ihpat(i,2)=iCa(i)+6 113 132 ihpat(i,3)=iCa(i)+8 114 ihpat(i, 3)=iCa(i)+10115 ihpat(i, 3)=iCa(i)+13116 ihpat(i, 3)=iCa(i)+15133 ihpat(i,4)=iCa(i)+10 134 ihpat(i,5)=iCa(i)+13 135 ihpat(i,6)=iCa(i)+15 117 136 else if (mynm.eq.'trp') then 118 137 nhpat(i)=6 … … 120 139 ihpat(i,2)=iCa(i)+11 121 140 ihpat(i,3)=iCa(i)+13 122 ihpat(i, 3)=iCa(i)+15123 ihpat(i, 3)=iCa(i)+17124 ihpat(i, 3)=iCa(i)+19141 ihpat(i,4)=iCa(i)+15 142 ihpat(i,5)=iCa(i)+17 143 ihpat(i,6)=iCa(i)+19 125 144 endif 126 145 enddo … … 132 151 exvcut2=exvcut*exvcut 133 152 134 sigsa(1)=1.0 ! hydrogen135 sigsa(2)=1.0 ! hydrogen136 sigsa(3)=1.0 ! hydrogen137 sigsa(4)=1.0 ! hydrogen138 sigsa(5)=1.0 ! hydrogen139 sigsa(6)=1.0 ! hydrogen140 sigsa(7)=1.75 ! carbon141 sigsa(8)=1.75 ! carbon142 sigsa(9)=1.75 ! carbon143 sigsa(10)=1.42 ! oxygen144 sigsa(11)=1.42 ! oxygen145 sigsa(12)=1.42 ! oxygen146 sigsa(13)=1.55 ! nitrogen147 sigsa(14)=1.55 ! nitrogen148 sigsa(15)=1.55 ! nitrogen149 sigsa(16)=1.77 ! sulfur150 sigsa(17)=1.0 ! hydrogen151 sigsa(18)=1.75 ! carbon153 sigsa(1)=1.0d0 ! hydrogen 154 sigsa(2)=1.0d0 ! hydrogen 155 sigsa(3)=1.0d0 ! hydrogen 156 sigsa(4)=1.0d0 ! hydrogen 157 sigsa(5)=1.0d0 ! hydrogen 158 sigsa(6)=1.0d0 ! hydrogen 159 sigsa(7)=1.75d0 ! carbon 160 sigsa(8)=1.75d0 ! carbon 161 sigsa(9)=1.75d0 ! carbon 162 sigsa(10)=1.42d0 ! oxygen 163 sigsa(11)=1.42d0 ! oxygen 164 sigsa(12)=1.42d0 ! oxygen 165 sigsa(13)=1.55d0 ! nitrogen 166 sigsa(14)=1.55d0 ! nitrogen 167 sigsa(15)=1.55d0 ! nitrogen 168 sigsa(16)=1.77d0 ! sulfur 169 sigsa(17)=1.0d0 ! hydrogen 170 sigsa(18)=1.75d0 ! carbon 152 171 153 172 do i=1,mxtyat 154 173 do j=1,mxtyat 155 174 sig2lcp(i,j)=(sigsa(i)+sigsa(j))**2 156 asalcp(i,j)=-7*((sig2lcp(i,j)/exvcut2)**6.0 )157 bsalcp(i,j)=6*((sig2lcp(i,j)/exvcut2)**6.0 )/exvcut2175 asalcp(i,j)=-7*((sig2lcp(i,j)/exvcut2)**6.0d0) 176 bsalcp(i,j)=6*((sig2lcp(i,j)/exvcut2)**6.0d0)/exvcut2 158 177 enddo 159 178 enddo 160 179 ! print *,'Local pair excluded volume constants' 161 180 162 exvlam=0.75 181 exvlam=0.75d0 163 182 exvcutg=exvcut*exvlam 164 183 exvcutg2=exvcutg*exvcutg … … 233 252 matcon(iat1-iCa(irsml1(iml)),iCa(irsml1(iml)))=0 234 253 matcon(iCa(irsml1(iml))-iat1,iat1)=0 235 254 do iat2=iat1,iCa(irsml1(iml))-1 255 matcon(iat2-iat1,iat1)=0 256 matcon(iat1-iat2,iat2)=0 257 enddo 236 258 matcon(iat1-iCa(irsml1(iml))-1,iCa(irsml1(iml))+1)=2 237 259 matcon(iCa(irsml1(iml))+1-iat1,iat1)=2 … … 259 281 mynm=seq(irs) 260 282 call tolost(mynm) 261 if ((mynm.eq.'pro').or.(mynm.eq.'cpro') 262 & .or.(mynm.eq.'cpru').or.(mynm.eq.'prou') 263 & .or.(mynm.eq.'pron').or.(mynm.eq.'pro+')) then 283 if ((mynm.eq.'pro')) then 264 284 prlvr=.true. ! residue i is a proline variant 265 285 else 266 286 prlvr=.false. 267 287 endif 268 269 if ((mynm.eq.'arg').or.(mynm.eq.'arg+')) then 270 do iat1=iatoff+iatrs1(irs)+13,iatrs2(irs)-2-iatmrg 271 do iat2=iat1+1,iatrs2(irs)-2-iatmrg 272 matcon(iat2-iat1,iat1)=0 273 matcon(iat1-iat2,iat2)=0 274 enddo 275 enddo 276 else if ((mynm.eq.'his').or.(mynm.eq.'hise') 277 & .or.(mynm.eq.'hisd').or.(mynm.eq.'his+')) then 278 do iat1=iatoff+iatrs1(irs)+7,iatrs2(irs)-2-iatmrg 279 do iat2=iat1+1,iatrs2(irs)-2-iatmrg 280 matcon(iat2-iat1,iat1)=0 281 matcon(iat1-iat2,iat2)=0 282 enddo 283 enddo 288 if ((mynm.eq.'asn')) then 289 call set_local_constr(irs,5,9,2) 290 else if ((mynm.eq.'gln')) then 291 call set_local_constr(irs,8,12,5) 292 else if ((mynm.eq.'arg')) then 293 call set_local_constr(irs,11,19,8) 294 else if ((mynm.eq.'his')) then 295 call set_local_constr(irs,5,12,2) 284 296 else if (mynm.eq.'phe') then 285 do iat1=iatoff+iatrs1(irs)+7,iatrs2(irs)-2-iatmrg 286 do iat2=iat1+1,iatrs2(irs)-2-iatmrg 287 matcon(iat2-iat1,iat1)=0 288 matcon(iat1-iat2,iat2)=0 289 enddo 290 enddo 297 call set_local_constr(irs,5,15,2) 291 298 else if (mynm.eq.'tyr') then 292 do iat1=iatoff+iatrs1(irs)+7,iatrs2(irs)-2-iatmrg293 do iat2=iat1+1,iatrs2(irs)-2-iatmrg294 if (iat2.ne.iatrs1(irs)+15) then295 matcon(iat2-iat1,iat1)=0296 matcon(iat1-iat2,iat2)=0297 endif298 enddo299 enddo299 call set_local_constr(irs,5,16,2) 300 iat1=iCa(irs)+12 ! H_h 301 iat2=iCa(irs)+13 ! C_e2 302 iat3=iCa(irs)+8 ! C_e1 303 matcon(iat2-iat1,iat1)=2 304 matcon(iat1-iat2,iat2)=2 305 matcon(iat3-iat1,iat1)=2 306 matcon(iat1-iat3,iat3)=2 300 307 else if (mynm.eq.'trp') then 301 do iat1=iatoff+iatrs1(irs)+7,iatrs2(irs)-2-iatmrg 302 do iat2=iat1+1,iatrs2(irs)-2-iatmrg 303 matcon(iat2-iat1,iat1)=0 304 matcon(iat1-iat2,iat2)=0 305 enddo 306 enddo 308 call set_local_constr(irs,5,19,2) 307 309 else if (prlvr) then 308 310 ! Proline. Many more distances are fixed because of the fixed 309 311 ! phi angle 310 do iat1=iatoff+iatrs1(irs),iatrs2(irs)-2-iatmrg 311 do iat2=iat1+1,iatrs2(irs)-2-iatmrg 312 matcon(iat2-iat1,iat1)=0 313 matcon(iat1-iat2,iat2)=0 314 enddo 315 enddo 316 ! distances to the C' atom of the previous residue are also fixed 317 if (irs.ne.irsml1(iml)) then 318 iat1=iowat(iatrs1(irs)) 319 do iat2=iatrs1(irs),iatrs2(irs)-1-iatmrg 320 matcon(iat2-iat1,iat1)=0 321 matcon(iat1-iat2,iat2)=0 322 enddo 323 endif 312 call set_local_constr(irs,-3,11,-3) 313 matcon(iCa(irs-1)-iCa(irs)-8,iCa(irs)+8)=0 314 matcon(iCa(irs)+8-iCa(irs-1),iCa(irs-1))=0 324 315 endif 325 316 enddo 317 318 ! Distances fixed because of the constant omega angle 319 do irs=irsml1(iml),irsml2(iml)-1 320 matcon(iCa(irs+1)-iC(irs)-1,iC(irs)+1)=0 ! O_i -- Ca_{i+1} 321 matcon(-iCa(irs+1)+iC(irs)+1,iCa(irs+1))=0 ! O_i -- Ca_{i+1} 322 323 matcon(iN(irs+1)-iC(irs),iC(irs)+1)=0 ! O_i -- H_{i+1} 324 matcon(-iN(irs+1)+iC(irs),iN(irs+1)+1)=0 ! O_i -- H_{i+1} 325 326 matcon(iCa(irs+1)-iCa(irs),iCa(irs))=0 ! Ca_i -- Ca_{i+1} 327 matcon(-iCa(irs+1)+iCa(irs),iCa(irs+1))=0 ! Ca_i -- Ca_{i+1} 328 329 matcon(iN(irs+1)+1-iCa(irs),iCa(irs))=0 ! Ca_i -- H_{i+1} 330 matcon(-iN(irs+1)-1+iCa(irs),iN(irs+1)+1)=0 ! Ca_i -- H_{i+1} 331 enddo 332 326 333 enddo 327 334 ! finished initializing matrix conmat 328 335 ! print *,'Connections matrix' 329 330 336 ! Local pair excluded volume 331 337 do i=1,mxml … … 354 360 ilpst(iml+1)=ilp+1 355 361 endif 356 !print *,'molecule ',iml,' lc pair range ',ilpst(iml),ilpnd(iml)357 ! 362 print *,'molecule ',iml,' lc pair range ',ilpst(iml),ilpnd(iml) 363 ! print *,'local pair list' 358 364 do lci=ilpst(iml),ilpnd(iml) 359 365 iat1=lcp1(lci) 360 366 iat2=lcp2(lci) 361 ! print *,lci,iat1,iat2, matcon(iat2-iat1,iat1)367 ! print *,lci,iat1,iat2,ityat(iat1),ityat(iat2) 362 368 enddo 363 369 enddo … … 375 381 ityp=1 376 382 else if ((mynm.eq.'val').or.(mynm.eq.'leu').or.(mynm.eq.'ile') 377 & .or.(mynm.eq.'met').or.(mynm.eq.'pro').or.(mynm.eq.'cpro') 378 & .or.(mynm.eq.'cpru').or.(mynm.eq.'prou') 379 & .or.(mynm.eq.'pron').or.(mynm.eq.'pro+')) then 383 & .or.(mynm.eq.'met').or.(mynm.eq.'pro')) then 380 384 ityp=2 381 385 else if ((mynm.eq.'phe').or.(mynm.eq.'tyr').or.(mynm.eq.'trp')) … … 444 448 r4=r6*r6 445 449 r6=r6*r4 446 evlu=((ca*ca/r2)**(0.5*powa))*((cb*cb/r2)**(0.5*powb)) 450 rdon2=(xat(d2)-xat(d1))**2+(yat(d2)-yat(d1))**2+ 451 & (zat(d2)-zat(d1))**2 452 racc2=(xat(a2)-xat(a1))**2+(yat(a2)-yat(a1))**2+ 453 & (zat(a2)-zat(a1))**2 454 evlu=((ca*ca/(r2*rdon2))**(0.5*powa))* 455 & ((cb*cb/(r2*racc2))**(0.5*powb)) 447 456 evlu=evlu*(r6*(5*r6-6*r4)+alhb+blhb*r2) 448 ! print *,'found hbmm contribution ', evlu457 ! print *,'found hbmm contribution ',i,j,epshb1,evlu 449 458 ehbmmrs=epshb1*evlu 450 459 return … … 495 504 if (.not.prlvr) then 496 505 do j=istres,indres 497 if ((j.eq.istres).or.(j.eq.indres)) shbm2=0.5 498 etmp=ehbmmrs(i,j) 499 eyhb=eyhb+shbm1*shbm2*etmp 506 if ((j.lt.(i-2)).or.(j.gt.(i+1))) then 507 shbm2=1.0 508 if ((j.eq.istres).or.(j.eq.indres)) shbm2=0.5 509 etmp=ehbmmrs(i,j) 510 eyhb=eyhb+shbm1*shbm2*etmp 511 endif 500 512 enddo 501 513 endif … … 512 524 if (j.eq.(i+1)) etmp=0 513 525 if (j.eq.(i+2)) etmp=0.5*etmp 526 ! print *, 'hydrophobicity contribution ',etmp,i,j 514 527 eysl=eysl+etmp 515 528 endif … … 541 554 r6=r6*r6*r6 542 555 etmp1=(r6*r6+asalcp(iatt1,iatt2)+bsalcp(iatt1,iatt2)*r2) 543 if (etmp1.ge.500) then 544 print *,'local pair contribution ',iat1,iat2,etmp1 556 if (etmp1.ge.0) then 557 ! print *,'local pair contribution ',iat1,iat2,iatt1, 558 ! & iatt2,sqrt(sig2lcp(iatt1,iatt2)),etmp1 545 559 endif 546 560 etmp=etmp+etmp1 … … 592 606 enddo 593 607 enddo 594 s um=0608 ssum=0 595 609 do i=1,ni+nj 596 610 if (r2min(i).le.b2) then 597 611 if (r2min(i).lt.a2) then 598 s um=sum+1612 ssum=ssum+1 599 613 else 600 s um=sum+(b2-r2min(i))/(b2-a2)614 ssum=ssum+(b2-r2min(i))/(b2-a2) 601 615 endif 602 616 endif 603 enddo 604 ehp=-hpstrg((ihp1-1)*nhptyp+ihp2)*sum/(ni+nj) 617 ! hpstrgth=hpstrg((ihp1-1)*nhptyp+ihp2) 618 ! print *, 'hp diagnosis ',ni,nj,ssum/(ni+nj),hpstrgth 619 enddo 620 ehp=-hpstrg((ihp1-1)*nhptyp+ihp2)*ssum/(ni+nj) 605 621 return 606 622 end … … 617 633 dimension isort(mxat),ngbr(mxat),locccl(mxat),incell(mxcell) 618 634 dimension icell(mxat) 635 integer :: jx1, jy1, jz1 636 619 637 if (nml.eq.0) then 620 638 istat=iatrs1(irsml1(1)) … … 736 754 lcell=locccl(icl) 737 755 ix=mod(lcell-1,ndx) 738 iy=(mod(lcell-1,nxy)-ix)/ndx 739 iz=(lcell-1-ix-ndx*iy)/nxy 740 ! print *,'icl=',icl,'absolute index of cell = ',lcell 741 ! print *,'iz,iy,ix = ',iz,iy,ix 742 ! find all atoms in current cell and all its forward-going neighbours 743 nex=min(ix+1,ndx-1) 744 ney=min(iy+1,ndy-1) 745 nez=min(iz+1,ndz-1) 756 iz = (lcell - 1) / nxy 757 iy = ((lcell - 1) - iz * nxy) / ndx 758 759 c print *,'icl=',icl,'absolute index of cell = ',lcell 760 c print *,'iz,iy,ix = ',iz,iy,ix 761 c find all atoms in current cell and all its forward-going neighbours 762 nex=ix+1 763 ney=iy+1 764 nez=iz+1 746 765 nsame=0 747 766 nngbr=0 748 767 do jx=ix,nex 768 if (jx.ge.ndx) then 769 jx1=0 770 else 771 jx1=jx 772 endif 749 773 do jy=iy,ney 774 if (jy.ge.ndy) then 775 jy1=0 776 else 777 jy1=jy 778 endif 750 779 do jz=iz,nez 751 jcl=jx+ndx*jy+nxy*jz+1 780 if (jz.ge.ndz) then 781 jz1=0 782 else 783 jz1=jz 784 endif 785 jcl=jx1 + ndx*jy1 + nxy*jz1 + 1 786 ! write(*,*)'jcl,jx1,jy1,jz1:', jcl,jx1,jy1,jz1 752 787 do ii=incell(jcl)+1,incell(jcl+1) 753 ! 788 ! count the total number of neighbours 754 789 nngbr=nngbr+1 755 790 if (jx.eq.ix.and.jy.eq.iy.and.jz.eq.iz) then 756 ! 791 ! count how many neighbours are from the same cell 757 792 nsame=nsame+1 758 793 endif … … 766 801 ! 1 767 802 jx=ix+1 803 if (jx.ge.ndx) jx=0 768 804 jy=iy 769 805 jz=iz-1 806 if (jz.lt.0) jz=ndz-1 770 807 jcl=jx+ndx*jy+nxy*jz+1 771 808 do ii=incell(jcl)+1,incell(jcl+1) … … 776 813 jx=ix 777 814 jy=iy-1 815 if (jy.lt.0) jy =ndy-1 778 816 jz=iz+1 817 if (jz.ge.ndz) jz=0 779 818 jcl=jx+ndx*jy+nxy*jz+1 780 819 do ii=incell(jcl)+1,incell(jcl+1) … … 784 823 ! 3 785 824 jx=ix-1 825 if (jx.lt.0)jx =ndx-1 786 826 jy=iy+1 827 if (jy.ge.ndy) jy=0 787 828 jz=iz 788 829 jcl=jx+ndx*jy+nxy*jz+1 … … 793 834 ! 4 794 835 jx=ix+1 836 if (jx.ge.ndx) jx=0 795 837 jy=iy+1 838 if (jy.ge.ndy) jy=0 796 839 jz=iz-1 840 if (jz.lt.0) jz=ndz-1 797 841 jcl=jx+ndx*jy+nxy*jz+1 798 842 do ii=incell(jcl)+1,incell(jcl+1) … … 802 846 ! 5 803 847 jx=ix+1 848 if (jx.ge.ndx) jx = 0 804 849 jy=iy-1 850 if (jy.lt.0) jy=ndy-1 805 851 jz=iz+1 852 if (jz.ge.ndz) jz=0 806 853 jcl=jx+ndx*jy+nxy*jz+1 807 854 do ii=incell(jcl)+1,incell(jcl+1) … … 811 858 ! 6 812 859 jx=ix+1 860 if (jx.ge.ndx) jx=0 813 861 jy=iy-1 862 if (jy.lt.0) jy=ndy-1 814 863 jz=iz-1 864 if (jz.lt.0) jz=ndy-1 815 865 jcl=jx+ndx*jy+nxy*jz+1 816 866 do ii=incell(jcl)+1,incell(jcl+1) … … 895 945 & +bsaexv(iatt1,iatt2)*r2 896 946 etmp=etmp+etmp1 897 if (iat1.eq.43.and.iat2.eq.785) then898 print *,'contribution ',iat1,iat2,etmp1899 print *,'r2 = ',r2900 print *,'atom types : ',iatt1,iatt2901 print *,'sig2exv = ',sig2exv(iatt1,iatt2)902 print *,'asa = ',asaexv(iatt1,iatt2)903 print *,'bsa = ',bsaexv(iatt1,iatt2)904 905 ! call outpdb(1,'EXAMPLES/clash.pdb')906 ! stop907 endif908 947 else 909 948 ! print *,'atoms ', iat1,' and ',iat2,' were close',
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