1 --------------------------------
3 --------------------------------
4 --------------------------------
6 --------------------------------
7 --------------------------------
9 --------------------------------
10 --------------------------------
12 --------------------------------
13 --------------------------------
15 --------------------------------
16 --------------------------------
17 SOURCE FILE bond_move.f
18 --------------------------------
19 --------------------------------
20 SOURCE FILE brown_step.F
21 --------------------------------
22 --------------------------------
24 --------------------------------
25 --------------------------------
26 SOURCE FILE cartprint.f
27 --------------------------------
28 --------------------------------
29 SOURCE FILE chainbuild.F
30 --------------------------------
31 --------------------------------
32 SOURCE FILE check_bond.f
33 --------------------------------
34 --------------------------------
35 SOURCE FILE checkder_p.F
36 --------------------------------
37 --------------------------------
38 SOURCE FILE check_sc_distr.f
39 --------------------------------
40 --------------------------------
41 SOURCE FILE check_sc_map.f
42 --------------------------------
43 --------------------------------
44 SOURCE FILE checkvar.f
45 --------------------------------
46 --------------------------------
48 --------------------------------
54 < write(iout,*)'Version 0.40360 build 116'
55 < write(iout,*)'compiled Thu Apr 7 16:12:04 2016'
57 > write(iout,*)'Version 0.40360 build 71'
58 > write(iout,*)'compiled Sun Jan 3 21:03:16 2016'
59 --------------------------------
60 SOURCE FILE compare_s1.F
61 --------------------------------
62 --------------------------------
64 --------------------------------
65 --------------------------------
67 --------------------------------
68 --------------------------------
70 --------------------------------
71 --------------------------------
73 --------------------------------
74 --------------------------------
76 --------------------------------
77 --------------------------------
78 SOURCE FILE dihed_cons.F
79 --------------------------------
80 --------------------------------
82 --------------------------------
83 --------------------------------
85 --------------------------------
86 --------------------------------
87 SOURCE FILE econstr_local.F
88 --------------------------------
89 --------------------------------
90 SOURCE FILE ecorr_num.f
91 --------------------------------
92 --------------------------------
94 --------------------------------
95 --------------------------------
97 --------------------------------
98 --------------------------------
100 --------------------------------
101 --------------------------------
102 SOURCE FILE energy_p_new_barrier.F
103 --------------------------------
105 < cost1=dcos(theta(i-1))
106 < sint1=dsin(theta(i-1))
107 < sint1sq=sint1*sint1
108 < sint1cub=sint1sq*sint1
109 < sint1cost1=2*sint1*cost1
111 < b1k=bnew1(1,k,iti)+(bnew1(2,k,iti)+bnew1(3,k,iti)*cost1)*cost1
112 < b1(k,i-2)=sint1*b1k
113 < gtb1(k,i-2)=cost1*b1k-sint1sq*
114 < & (bnew1(2,k,iti)+2*bnew1(3,k,iti)*cost1)
115 < b2k=bnew2(1,k,iti)+(bnew2(2,k,iti)+bnew2(3,k,iti)*cost1)*cost1
116 < b2(k,i-2)=sint1*b2k
117 < gtb2(k,i-2)=cost1*b2k-sint1sq*
118 < & (bnew2(2,k,iti)+2*bnew2(3,k,iti)*cost1)
122 < aux=eenew(1,l,k,iti)+eenew(2,l,k,iti)*cost1
123 < EE(l,k,i-2)=sint1sq*aux
124 < gtEE(l,k,i-2)=sint1cost1*aux-sint1cub*eenew(2,l,k,iti)
127 < EE(1,1,i-2)=EE(1,1,i-2)+e0new(1,iti)*cost1
128 < EE(1,2,i-2)=EE(1,2,i-2)+e0new(2,iti)+e0new(3,iti)*cost1
129 < EE(2,1,i-2)=EE(2,1,i-2)+e0new(2,iti)*cost1+e0new(3,iti)
130 < EE(2,2,i-2)=EE(2,2,i-2)-e0new(1,iti)
131 < gtEE(1,1,i-2)=gtEE(1,1,i-2)-e0new(1,iti)*sint1
132 < gtEE(1,2,i-2)=gtEE(1,2,i-2)-e0new(3,iti)*sint1
133 < gtEE(2,1,i-2)=gtEE(2,1,i-2)-e0new(2,iti)*sint1
134 < b1tilde(1,i-2)=b1(1,i-2)
135 < b1tilde(2,i-2)=-b1(2,i-2)
136 < b2tilde(1,i-2)=b2(1,i-2)
137 < b2tilde(2,i-2)=-b2(2,i-2)
139 > b1(1,i-2)=bnew1(1,1,iti)*dsin(theta(i-1)/2.0d0)
140 > & +bnew1(2,1,iti)*dsin(theta(i-1))
141 > & +bnew1(3,1,iti)*dcos(theta(i-1)/2.0d0)
142 > gtb1(1,i-2)=bnew1(1,1,iti)*dcos(theta(i-1)/2.0d0)/2.0d0
143 > & +bnew1(2,1,iti)*dcos(theta(i-1))
144 > & -bnew1(3,1,iti)*dsin(theta(i-1)/2.0d0)/2.0d0
145 > c & +bnew1(3,1,iti)*sin(alpha(i))*cos(beta(i))
146 > c &*(cos(theta(i)/2.0)
147 > b2(1,i-2)=bnew2(1,1,iti)*dsin(theta(i-1)/2.0d0)
148 > & +bnew2(2,1,iti)*dsin(theta(i-1))
149 > & +bnew2(3,1,iti)*dcos(theta(i-1)/2.0d0)
150 > c & +bnew2(3,1,iti)*sin(alpha(i))*cos(beta(i))
151 > c &*(cos(theta(i)/2.0)
152 > gtb2(1,i-2)=bnew2(1,1,iti)*dcos(theta(i-1)/2.0d0)/2.0d0
153 > & +bnew2(2,1,iti)*dcos(theta(i-1))
154 > & -bnew2(3,1,iti)*dsin(theta(i-1)/2.0d0)/2.0d0
155 > c if (ggb1(1,i).eq.0.0d0) then
156 > c write(iout,*) 'i=',i,ggb1(1,i),
157 > c &bnew1(1,1,iti)*cos(theta(i)/2.0)/2.0,
158 > c &bnew1(2,1,iti)*cos(theta(i)),
159 > c &bnew1(3,1,iti)*sin(theta(i)/2.0)/2.0
161 > b1(2,i-2)=bnew1(1,2,iti)
163 > b2(2,i-2)=bnew2(1,2,iti)
165 > EE(1,1,i-2)=eenew(1,iti)*dcos(theta(i-1))
166 > EE(1,2,i-2)=eeold(1,2,iti)
167 > EE(2,1,i-2)=eeold(2,1,iti)
168 > EE(2,2,i-2)=eeold(2,2,iti)
169 > gtEE(1,1,i-2)=-eenew(1,iti)*dsin(theta(i-1))
170 > gtEE(1,2,i-2)=0.0d0
171 > gtEE(2,2,i-2)=0.0d0
172 > gtEE(2,1,i-2)=0.0d0
173 > c EE(2,2,iti)=0.0d0
174 > c EE(1,2,iti)=0.5d0*eenew(1,iti)
175 > c EE(2,1,iti)=0.5d0*eenew(1,iti)
176 > c b1(2,iti)=bnew1(1,2,iti)*sin(alpha(i))*sin(beta(i))
177 > c b2(2,iti)=bnew2(1,2,iti)*sin(alpha(i))*sin(beta(i))
178 > b1tilde(1,i-2)=b1(1,i-2)
179 > b1tilde(2,i-2)=-b1(2,i-2)
180 > b2tilde(1,i-2)=b2(1,i-2)
181 > b2tilde(2,i-2)=-b2(2,i-2)
187 < double precision c1(0:maxval_kcc),c2(0:maxval_kcc)
189 > sumnonchebyshev=0.0d0
192 > c Cosines of halves thetas
193 > costheti12=0.5d0*(1.0d0+costhet1)
194 > costheti22=0.5d0*(1.0d0+costhet2)
196 < nval=nterm_kcc_Tb(itori,itori1)
202 < c1(j)=c1(j-1)*costhet1
203 < c2(j)=c2(j-1)*costhet2
207 > nval=nterm_kcc_Tb(itori,itori1)
208 > v1ij=v1_kcc(j,itori,itori1)
209 > v2ij=v2_kcc(j,itori,itori1)
210 > c write (iout,*) "i",i," j",j," v1",v1ij," v2",v2ij
211 > C v1ij is c_n and d_n in euation above
218 < sumvalc=sumvalc+v1_kcc(l,k,j,itori1,itori)*c1(k)*c2(l)
219 < gradvalct1=gradvalct1+
220 < & (k-1)*v1_kcc(l,k,j,itori1,itori)*c1(k-1)*c2(l)
221 < gradvalct2=gradvalct2+
222 < & (l-1)*v1_kcc(l,k,j,itori1,itori)*c1(k)*c2(l-1)
225 < gradvalct1=-gradvalct1*sinthet1
226 < gradvalct2=-gradvalct2*sinthet2
232 < sumvals=sumvals+v2_kcc(l,k,j,itori1,itori)*c1(k)*c2(l)
233 < gradvalst1=gradvalst1+
234 < & (k-1)*v2_kcc(l,k,j,itori1,itori)*c1(k-1)*c2(l)
235 < gradvalst2=gradvalst2+
236 < & (l-1)*v2_kcc(l,k,j,itori1,itori)*c1(k)*c2(l-1)
239 < gradvalst1=-gradvalst1*sinthet1
240 < gradvalst2=-gradvalst2*sinthet2
241 < etori=etori+sint1t2n*(sumvalc*cosphi+sumvals*sinphi)
243 > sumth1tyb1=tschebyshev(1,nval,v11_chyb(1,j,itori,itori1),
245 > gradth1tyb1=-0.5d0*sinthet1*gradtschebyshev(0,nval-1,
246 > & v11_chyb(1,j,itori,itori1),costheti12)
247 > c write (iout,*) "v11",(v11_chyb(k,j,itori,itori1),k=1,nval),
248 > c & " sumth1tyb1",sumth1tyb1," gradth1tyb1",gradth1tyb1
249 > sumth2tyb1=tschebyshev(1,nval,v21_chyb(1,j,itori,itori1),
251 > gradth2tyb1=-0.5d0*sinthet2*gradtschebyshev(0,nval-1,
252 > & v21_chyb(1,j,itori,itori1),costheti22)
253 > c write (iout,*) "v21",(v21_chyb(k,j,itori,itori1),k=1,nval),
254 > c & " sumth2tyb1",sumth2tyb1," gradth2tyb1",gradth2tyb1
255 > sumth1tyb2=tschebyshev(1,nval,v12_chyb(1,j,itori,itori1),
257 > gradth1tyb2=-0.5d0*sinthet1*gradtschebyshev(0,nval-1,
258 > & v12_chyb(1,j,itori,itori1),costheti12)
259 > c write (iout,*) "v12",(v12_chyb(k,j,itori,itori1),k=1,nval),
260 > c & " sumth1tyb2",sumth1tyb2," gradth1tyb2",gradth1tyb2
261 > sumth2tyb2=tschebyshev(1,nval,v22_chyb(1,j,itori,itori1),
263 > gradth2tyb2=-0.5d0*sinthet2*gradtschebyshev(0,nval-1,
264 > & v22_chyb(1,j,itori,itori1),costheti22)
265 > c write (iout,*) "v22",(v22_chyb(k,j,itori,itori1),k=1,nval),
266 > c & " sumth2tyb2",sumth2tyb2," gradth2tyb2",gradth2tyb2
267 > C etors=etors+sint1t2n*(v1ij*cosphi+v2ij*sinphi)
268 > C if (energy_dec) etors_ii=etors_ii+
269 > C & v1ij*cosphi+v2ij*sinphi
271 < glocig=glocig+j*sint1t2n*(sumvals*cosphi-sumvalc*sinphi)
273 > actval1=v1ij*cosphi*(1.0d0+sumth1tyb1+sumth2tyb1)
274 > actval2=v2ij*sinphi*(1.0d0+sumth1tyb2+sumth2tyb2)
275 > etori=etori+sint1t2n*(actval1+actval2)
277 > & j*sint1t2n*(v2ij*cosphi*(1.0d0+sumth1tyb2+sumth2tyb2)
278 > & -v1ij*sinphi*(1.0d0+sumth1tyb1+sumth2tyb1))
280 < glocit1=glocit1+sint1t2n*(gradvalct1*cosphi+gradvalst1*sinphi)
281 < & +j*sint1t2n1*costhet1*sinthet2*(sumvalc*cosphi+sumvals*sinphi)
282 < glocit2=glocit2+sint1t2n*(gradvalct2*cosphi+gradvalst2*sinphi)
283 < & +j*sint1t2n1*sinthet1*costhet2*(sumvalc*cosphi+sumvals*sinphi)
286 > & j*sint1t2n1*costhet1*sinthet2*(actval1+actval2)+
287 > & sint1t2n*(v1ij*cosphi*gradth1tyb1+v2ij*sinphi*gradth1tyb2)
289 > & j*sint1t2n1*sinthet1*costhet2*(actval1+actval2)+
290 > & sint1t2n*(v1ij*cosphi*gradth2tyb1+v2ij*sinphi*gradth2tyb2)
292 > C now the Czebyshev polinominal sum
293 > c do k=1,nterm_kcc_Tb(itori,itori1)
294 > c thybt1(k)=v1_chyb(k,j,itori,itori1)
295 > c thybt2(k)=v2_chyb(k,j,itori,itori1)
299 > C print *, sumth1thyb, gradthybt1, sumth2thyb, gradthybt2,
300 > C & gradtschebyshev
301 > C & (0,nterm_kcc_Tb(itori,itori1)-1,thybt2(1),
302 > C & dcos(theti22)**2),
305 > C now overal sumation
306 > C print *,"sumnon", sumnonchebyshev,sumth1thyb+sumth2thyb
308 < double precision thybt1(maxang_kcc)
310 > double precision thybt1(maxtermkcc)
312 < iti=iabs(itortyp_kcc(itype(i-1)))
313 < sinthet=dsin(theta(i))
314 < costhet=dcos(theta(i))
315 < do j=1,nbend_kcc_Tb(iti)
317 > iti=itortyp_kcc(itype(i-1))
318 > sinthet=dsin(theta(i)/2.0d0)
319 > costhet=dcos(theta(i)/2.0d0)
320 > do j=1,nbend_kcc_Tb(iti)
323 < sumth1thyb=v1bend_chyb(0,iti)+
324 < & tschebyshev(1,nbend_kcc_Tb(iti),thybt1(1),costhet)
327 > sumth1thyb=tschebyshev
328 > & (1,nbend_kcc_Tb(iti),thybt1(1),costhet)
330 < gradthybt1=gradtschebyshev(0,ihelp,thybt1(1),costhet)
332 > gradthybt1=gradtschebyshev
333 > & (0,ihelp,thybt1(1),costhet)
335 < gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)-wang*gradthybt1*sinthet
337 > gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wang*
338 > & gradthybt1*sinthet*(-0.5d0)
339 11698,11699c11732,11733
340 < vectube(2)=mod((c(2,i)+c(2,i+1))/2.0d0,boxxsize)
341 < if (vectube(2).lt.0) vectube(2)=vectube(2)+boxxsize
343 > vectube(2)=mod((c(2,i)+c(2,i+1))/2.0d0,boxysize)
344 > if (vectube(2).lt.0) vectube(2)=vectube(2)+boxysize
345 11748,11749c11782,11783
346 < vectube(2)=mod(vectube(2),boxxsize)
347 < if (vectube(2).lt.0) vectube(2)=vectube(2)+boxxsize
349 > vectube(2)=mod(vectube(2),boxysize)
350 > if (vectube(2).lt.0) vectube(2)=vectube(2)+boxysize
351 11833,11834c11867,11868
352 < vectube(2)=mod((c(2,i)+c(2,i+1))/2.0d0,boxxsize)
353 < if (vectube(2).lt.0) vectube(2)=vectube(2)+boxxsize
355 > vectube(2)=mod((c(2,i)+c(2,i+1))/2.0d0,boxysize)
356 > if (vectube(2).lt.0) vectube(2)=vectube(2)+boxysize
357 11883,11884c11917,11918
358 < vectube(2)=mod(vectube(2),boxxsize)
359 < if (vectube(2).lt.0) vectube(2)=vectube(2)+boxxsize
361 > vectube(2)=mod(vectube(2),boxysize)
362 > if (vectube(2).lt.0) vectube(2)=vectube(2)+boxysize
363 11906,11909c11940,11943
364 < gg_tube_SC(3,i)=gg_tube_SC(3,i)
365 < &+ssgradtube*tubetranene(itype(i))
366 < gg_tube(3,i-1)= gg_tube(3,i-1)
367 < &+ssgradtube*tubetranene(itype(i))
369 > C gg_tube_SC(3,i)=gg_tube_SC(3,i)
370 > C &+ssgradtube*tubetranene(itype(i))
371 > C gg_tube(3,i-1)= gg_tube(3,i-1)
372 > C &+ssgradtube*tubetranene(itype(i))
373 --------------------------------
374 SOURCE FILE energy_p_new.F
375 --------------------------------
376 --------------------------------
377 SOURCE FILE energy_p_new-sep_barrier.F
378 --------------------------------
379 --------------------------------
380 SOURCE FILE energy_p_new-sep.F
381 --------------------------------
382 --------------------------------
383 SOURCE FILE energy_split.F
384 --------------------------------
385 --------------------------------
386 SOURCE FILE energy_split-sep.F
387 --------------------------------
388 --------------------------------
390 --------------------------------
391 --------------------------------
393 --------------------------------
394 --------------------------------
396 --------------------------------
397 --------------------------------
398 SOURCE FILE gen_rand_conf.F
399 --------------------------------
400 --------------------------------
401 SOURCE FILE geomout.F
402 --------------------------------
403 --------------------------------
405 --------------------------------
406 --------------------------------
407 SOURCE FILE gradient_p.F
408 --------------------------------
409 --------------------------------
411 --------------------------------
412 --------------------------------
413 SOURCE FILE initialize_p.F
414 --------------------------------
415 --------------------------------
416 SOURCE FILE intcartderiv.F
417 --------------------------------
418 --------------------------------
420 --------------------------------
421 --------------------------------
422 SOURCE FILE intlocal.f
423 --------------------------------
424 --------------------------------
425 SOURCE FILE int_to_cart.f
426 --------------------------------
427 --------------------------------
429 --------------------------------
430 --------------------------------
431 SOURCE FILE kinetic_lesyng.f
432 --------------------------------
433 --------------------------------
434 SOURCE FILE lagrangian_lesyng.F
435 --------------------------------
436 --------------------------------
437 SOURCE FILE local_move.f
438 --------------------------------
439 --------------------------------
441 --------------------------------
442 --------------------------------
443 SOURCE FILE matmult.f
444 --------------------------------
445 --------------------------------
447 --------------------------------
448 --------------------------------
450 --------------------------------
451 --------------------------------
452 SOURCE FILE MD_A-MTS.F
453 --------------------------------
455 > call enerprint(potEcomp)
456 --------------------------------
458 --------------------------------
459 --------------------------------
460 SOURCE FILE minimize_p.F
461 --------------------------------
463 < include 'COMMON.CONTROL'
466 < write (iout,*) "checkgrad before SUMSL"
469 < call exec_checkgrad
473 < write (iout,*) "checkgrad after SUMSL"
474 < call exec_checkgrad
476 --------------------------------
477 SOURCE FILE minim_jlee.F
478 --------------------------------
479 --------------------------------
480 SOURCE FILE minim_mcmf.F
481 --------------------------------
482 --------------------------------
484 --------------------------------
485 --------------------------------
486 SOURCE FILE moments.f
487 --------------------------------
488 --------------------------------
490 --------------------------------
491 --------------------------------
493 --------------------------------
494 --------------------------------
495 SOURCE FILE MREMD_nosy1traj.F
496 --------------------------------
497 --------------------------------
498 SOURCE FILE muca_md.f
499 --------------------------------
500 --------------------------------
501 SOURCE FILE newconf.f
502 --------------------------------
503 --------------------------------
504 SOURCE FILE parmread.F
505 --------------------------------
509 < C read valence-torsional parameters
511 > C read Czybyshev torsional parameters
513 < write (iout,*) "nkcctyp",nkcctyp
515 < write (iout,*) "itortyp_kcc",(itortyp_kcc(i),i=1,ntyp)
517 < do i=-nkcctyp+1,nkcctyp-1
518 < do j=-nkcctyp+1,nkcctyp-1
523 < read (itorkcc,'(13x,a)',end=121,err=121) string
524 < write (iout,*) i,j,string
526 < do ll=1,nterm_kcc_Tb(j,i)
527 < read (itorkcc,*,end=121,err=121) ii,jj,kk,
528 < & v1_kcc(ll,l,k,j,i),v2_kcc(ll,l,k,j,i)
531 > read (itorkcc,*,end=121,err=121) v11_chyb(l,k,j,i)
533 > do l=1,nterm_kcc_Tb(j,i)
534 > read (itorkcc,*,end=121,err=121) v21_chyb(l,k,j,i)
536 > do l=1,nterm_kcc_Tb(j,i)
537 > read (itorkcc,*,end=121,err=121) v12_chyb(l,k,j,i)
539 > do l=1,nterm_kcc_Tb(j,i)
540 > read (itorkcc,*,end=121,err=121) v22_chyb(l,k,j,i)
542 > read (itorkcc,*,end=121,err=121) v1_kcc(k,j,i)
543 > read (itorkcc,*,end=121,err=121) v2_kcc(k,j,i)
545 < do i=-nkcctyp+1,nkcctyp-1
546 < do j=-nkcctyp+1,nkcctyp-1
551 < write (iout,'(3a5,2a15)') "itor","ival","jval","v_kcc","v2_kcc"
553 > write (iout,'(2a20,a15)') "v_kcc","v1_chyb","v2_chyb"
555 < do l=1,nterm_kcc_Tb(j,i)
556 < do ll=1,nterm_kcc_Tb(j,i)
557 < write (iout,'(3i5,2f15.4)')
558 < & k,l-1,ll-1,v1_kcc(ll,l,k,j,i),v2_kcc(ll,l,k,j,i)
561 > write (iout,'(i5,f15.10,i5,2f15.10)')
562 > & k,v1_kcc(k,j,i),1,v11_chyb(1,k,j,i),v21_chyb(1,k,j,i)
563 > do l=2,nterm_kcc_Tb(j,i)
564 > write (iout,'(20x,i5,2f15.10)')
565 > & l,v11_chyb(l,k,j,i),v21_chyb(l,k,j,i)
567 > write (iout,'(i5,f15.10,i5,2f15.10)')
568 > & k,v2_kcc(k,j,i),1,v12_chyb(1,k,j,i),v22_chyb(1,k,j,i)
569 > do l=2,nterm_kcc_Tb(j,i)
570 > write (iout,'(20x,i5,2f15.10)')
571 > & l,v12_chyb(l,k,j,i),v22_chyb(l,k,j,i)
575 < read (ithetkcc,*) ijunk
576 < do i=-nkcctyp+1,nkcctyp-1
580 < do j=0,nbend_kcc_Tb(i)
581 < read (ithetkcc,*,end=121,err=121) ijunk,v1bend_chyb(j,i)
583 > do j=1,nbend_kcc_Tb(i)
584 > read (ithetkcc,*,end=121,err=121) v1bend_chyb(j,i)
586 < do i=-nkcctyp+1,nkcctyp-1
590 < do k=0,nbend_kcc_Tb(i)
591 < write(iout,'(i5,f15.5)') k,v1bend_chyb(k,i)
593 > do k=1,nbend_kcc_Tb(i)
594 > write(iout,'(i5,f15.10)') k,v1bend_chyb(k,i)
598 < read (ifourier,*,end=115,err=115)
601 < read (ifourier,*,end=115,err=115) bnew1(ii,j,i)
606 < read (ifourier,*,end=115,err=115) bnew2(ii,j,i)
610 < read (ifourier,*,end=115,err=115) ccnew(kk,1,i)
611 < read (ifourier,*,end=115,err=115) ccnew(kk,2,i)
614 < read (ifourier,*,end=115,err=115) ddnew(kk,1,i)
615 < read (ifourier,*,end=115,err=115) ddnew(kk,2,i)
620 < read (ifourier,*,end=115,err=115) eenew(ii,jj,kk,i)
625 < read (ifourier,*,end=115,err=115) e0new(ii,i)
630 < bnew1(ii,1,-i)= bnew1(ii,1,i)
631 < bnew1(ii,2,-i)=-bnew1(ii,2,i)
632 < bnew2(ii,1,-i)= bnew2(ii,1,i)
633 < bnew2(ii,2,-i)=-bnew2(ii,2,i)
636 < ccnew(ii,1,-i)=ccnew(ii,1,i)
637 < ccnew(ii,2,-i)=-ccnew(ii,2,i)
638 < ddnew(ii,1,-i)=ddnew(ii,1,i)
639 < ddnew(ii,2,-i)=-ddnew(ii,2,i)
641 < e0new(1,-i)= e0new(1,i)
642 < e0new(2,-i)=-e0new(2,i)
643 < e0new(3,-i)=-e0new(3,i)
645 < eenew(kk,1,1,-i)= eenew(kk,1,1,i)
646 < eenew(kk,1,2,-i)=-eenew(kk,1,2,i)
647 < eenew(kk,2,1,-i)=-eenew(kk,2,1,i)
648 < eenew(kk,2,2,-i)= eenew(kk,2,2,i)
652 < write (iout,'(a)') "Coefficients of the multibody terms"
653 < do i=-nloctyp+1,nloctyp-1
654 < write (iout,*) "Type: ",onelet(iloctyp(i))
655 < write (iout,*) "Coefficients of the expansion of B1"
657 < write (iout,'(3hB1(,i1,1h),3f10.5)') j,(bnew1(k,j,i),k=1,3)
659 < write (iout,*) "Coefficients of the expansion of B2"
661 < write (iout,'(3hB2(,i1,1h),3f10.5)') j,(bnew2(k,j,i),k=1,3)
663 < write (iout,*) "Coefficients of the expansion of C"
664 < write (iout,'(3hC11,2f10.5)') (ccnew(j,1,i),j=1,2)
665 < write (iout,'(3hC12,2f10.5)') (ccnew(j,2,i),j=1,2)
666 < write (iout,*) "Coefficients of the expansion of D"
667 < write (iout,'(3hD11,2f10.5)') (ddnew(j,1,i),j=1,2)
668 < write (iout,'(3hD12,2f10.5)') (ddnew(j,2,i),j=1,2)
669 < write (iout,*) "Coefficients of the expansion of E"
670 < write (iout,'(2hE0,3f10.5)') (e0new(j,i),j=1,3)
673 < write (iout,'(1hE,2i1,2f10.5)') j,k,(eenew(l,j,k,i),l=1,2)
681 > read (ifourier,*,end=115,err=115) (bnew1(ii,1,i),ii=1,3)
682 > read (ifourier,*,end=115,err=115) (bnew2(ii,1,i),ii=1,3)
683 > read (ifourier,*,end=115,err=115) (bnew1(ii,2,i),ii=1,1)
684 > read (ifourier,*,end=115,err=115) (bnew2(ii,2,i),ii=1,1)
685 > read (ifourier,*,end=115,err=115) (eenew(ii,i),ii=1,1)
694 < read(itube,*) epspeptube,sigmapeptube
696 > read(itube,*) epspeptube,sigmapeptube,tubetranenepep
698 < read(itube,*) epssctube,sigmasctube
700 > read(itube,*) epssctube,sigmasctube,tubetranene(i)
703 --------------------------------
705 --------------------------------
706 --------------------------------
708 --------------------------------
709 --------------------------------
710 SOURCE FILE printmat.f
711 --------------------------------
712 --------------------------------
713 SOURCE FILE prng_32.F
714 --------------------------------
715 --------------------------------
716 SOURCE FILE q_measure1.F
717 --------------------------------
718 --------------------------------
719 SOURCE FILE q_measure3.F
720 --------------------------------
721 --------------------------------
722 SOURCE FILE q_measure.F
723 --------------------------------
724 --------------------------------
725 SOURCE FILE randgens.f
726 --------------------------------
727 --------------------------------
729 --------------------------------
730 --------------------------------
732 --------------------------------
733 --------------------------------
734 SOURCE FILE readpdb.F
735 --------------------------------
736 --------------------------------
737 SOURCE FILE readrtns_CSA.F
738 --------------------------------
740 < write (iout,*) "Torsion-valence parameter file : ",
741 < & torkccname(:ilen(torkccname))
743 < write (iout,*) "Bending-torsion parameter file : ",
745 > write (iout,*) "Bending parameter file : ",
747 < write (iout,*) "Bending-only parameter file : ",
748 < & thetkccname(:ilen(thetkccname))
749 --------------------------------
751 --------------------------------
752 --------------------------------
753 SOURCE FILE regularize.F
754 --------------------------------
755 --------------------------------
756 SOURCE FILE rescode.f
757 --------------------------------
758 --------------------------------
759 SOURCE FILE restbin2asc.F
760 --------------------------------
761 --------------------------------
763 --------------------------------
764 --------------------------------
766 --------------------------------
767 --------------------------------
768 SOURCE FILE sc_move.F
769 --------------------------------
770 --------------------------------
772 --------------------------------
773 --------------------------------
775 --------------------------------
776 --------------------------------
778 --------------------------------
779 --------------------------------
780 SOURCE FILE stochfric.F
781 --------------------------------
782 --------------------------------
784 --------------------------------
785 --------------------------------
786 SOURCE FILE surfatom.f
787 --------------------------------
788 --------------------------------
790 --------------------------------
791 --------------------------------
793 --------------------------------
794 --------------------------------
796 --------------------------------
797 --------------------------------
798 SOURCE FILE together.F
799 --------------------------------
800 --------------------------------
802 --------------------------------