PROGRAM Ala22ntGS1 C CCC for Alanine potential CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C********************************************************* C C for Alanine-dipeptide C energy + gradient + Hessian + metric from GamessUS c cccccccccccccccccccccccccccccccccccccccccccccc C output in file **.weg, usable for Mathematica input C to visualize the calculated path C*cccccccccccccccccccccccccccccccccccccccccccccccccccccc C W.Quapp October 2007 for Newton Trajectory c C GS nach: Baron Peters et al. JCP 120 (2004)7877-7886 c C and: W.Quapp JCP 122, iss17, (2005) 174106 (11 pages)c C "A growing string method for the reaction pathway c C defined by a Newton trajectory" c c script version - modular structure of program c cccccccccccccccccccccccccccccccccccccccccccccccccccccccc C eps: tolerance C L : chain length, maximum 52 are to defined by the user C nodes between minima: L-1, min1 is L=1, min2 is L=L+1 C N : dimension of the problem C here N=60 C Y(LA,N) is the chain node, LA=1,...,L,L+1 cccccccccccccccccccccccccccccccccccccccccccccccccccccccc c NDIM, L in ntGS? are to put in every program: 1,2,3,5 C Integer NDIM,L,NA,IFLAG PARAMETER(NDIM=58,L=30,NA=22) REAL*8 Y(L+1,NDIM),Yb(NDIM),Ye(NDIM) REAL*8 xm,ym,zm,gesmass Integer N,J,I,LA,ITall,Natoms(NA) Character*2 CharAtoms(NA) Character*5 Zcoor(NDIM+2) Character*70 zmatLines(35) c Data Zcoor/'ch2 ','cc3 ','cch3 ','oc4 ','occ4 ','dih4 ', 1 'hc5 ','hcc5 ','dih5 ','hc6 ','hcc6 ','dih6 ','nc7 ', 2 'ncc7 ','dih7 ','cn8 ','cnc8 ','dih8 ','cc9 ','ccn9 ', 3 'dih9 ','oc10 ','occ10','dih10','hc11 ','hcn11','dih11', 7 'hn12 ','hnc12','dih12','cc13 ','ccn13','dih13','hc14 ', 8 'hcc14','dih14','hc15 ','hcc15','dih15','hc16 ','hcc16', 7 'dih16','nc17 ','ncc17','dih17','cn18 ','cnc18','dih18', 8 'hc19 ','hcn19','dih19','hn20 ','hnc20','dih20','hc21 ', 7 'hcn21','dih21','hc22 ','hcn22','dih22'/ Data CharAtoms/'h','c','c','o','h','h','n','c','c','o','h','h', 1 'c','h','h','h','n','c','h','h','h','h'/ Data Natoms/1,6,6,8,1,1,7,6,6,8,1,1,6,1,1,1,7,6,1,1,1,1/ c other z-matrix c Data Zcoor/'ch2 ','hc3 ','hch3 ','cc4 ','cch4 ','dih4 ', c 2 'hc5 ','hcc5 ','dih5 ','oc6 ','occ6 ','dih6 ', c 4 'nc7 ','ncc7 ','dih7 ','cn8 ','cnc8 ','dih8 ', c 7 'hn9 ','hnc9 ','dih9 ','cc10 ','ccn10','dih10', c 8 'hc11 ','hcn11','dih11','cc12 ','ccn12','dih12', c 1 'oc13 ','occ13','dih13','nc14 ','ncc14','dih14', c 1 'cn15 ','cnc15','dih15','hn16 ','hnc16','dih16', c 1 'hc17 ','hcn17','dih17','hc18 ','hcn18','dih18', c 1 'hc19 ','hcn19','dih19','hc20 ','hcc20','dih20', c 5 'hc21 ','hcc21','dih21','hc22 ','hcc22','dih22'/ c Data CharAtoms/'h','c','h','c','h','o','n','c','h','c','h','c', c 1 'o','n','c','h','h','h','h','h','h','h'/ c Data Natoms/1,6,1,6,1,8,7,6,1,6,1,6,8,7,6,1,1,1,1,1,1,1/ c Data Zcoor/'ch2 ','hc3 ','cc4 ','hc5 ','oc6 ', c 2 'nc7 ','cn8 ','hn9 ','cc10 ','hc11 ','cc12 ', c 3 'oc13 ','nc14 ','cn15 ','hn16 ','hc17 ','hc18 ', c 4 'hc19 ','hc20 ','hc21 ','hc22 ', 'hch3 ', c 5 'cch4 ','hcc5 ','occ6 ','ncc7 ','cnc8 ','hnc9 ', c 6 'ccn10','hcn11','ccn12','occ13','ncc14','cnc15', c 7 'hnc16','hcn17','hcn18','hcn19','hcc20','hcc21', c 8 'hcc22', c 9 'dih4 ','dih5 ','dih6 ','dih7 ','dih8 ','dih9 ', c 1 'dih10','dih11','dih12','dih13','dih14','dih15', c 2 'dih16','dih17','dih18','dih19','dih20','dih21', c 3 'dih22'/ c c these data were taken from c pure and applied chemistry, 51, 1 (1979) unless noted otherwise c angstroms per bohr data toang /0.52917706d0/ c torad=3.141592653589793d0/180.0d0 c kilograms per atomic mass unit c data tokg /1.6605655d-27/ c electrostatic units (esu) c per electron charge pure appl. chem., 2, 717 (1973) c data toe /4.803242d-10/ c planck constant, joule-seconds c data planck /6.626176d-34/ c avogadro constant c data avog /6.022045d+23/ c joules per calorie c data rjpcal /4.184d0/ c metres per bohr c data tomet /5.2917706d-11/ c joules per hartre c data hartre /4.359814d-18/ c boltzman constant, joules per kelvin c data boltz /1.380662d-23/ cccccccccccccccccccccccccccccccccccccccc c 8,81: minima input min1, min2 c start is ala2 c7ax c ende is c5 c SP is between OPEN(88,FILE='obenAla2CHASS') c OPEN(8,FILE='Ala22SP631G.dat') OPEN(8,FILE='startAla2CHASS.dat') c OPEN(81,FILE='endeAla2testGE.dat') ! for valley to south OPEN(81,FILE='endeAla2CHASS.dat') cccccccccccccccccccccccccccccccccccccccc c 9: all points of chain OPEN(9,FILE='ala2chain.dat') OPEN(91,FILE='ala2kette.mol') OPEN(95,FILE='ala2kette.gau') ccccccccccccccccccccccccc ccccccccccccccc OPEN(11,FILE='ala2param.dat') c 13 actual point X of GS iteration OPEN(13,FILE='ala2point.dat') OPEN(21,FILE='ala2iflag.dat') c for gamess / gaussian data: OPEN(33,FILE='ala2poig.dat') c for molden file: OPEN(38,FILE='ala2rpl.dat') OPEN(44,FILE='ala2protocol.txt',status='unknown',access='append') C Constants N=NDIM ITall=0 IFLAG=0 write(21,*) IFLAG eps=1.000000100010000005000001d-4 ccccccccccccccccccccccccccccccccccccccccccccccccccccccccc c WRITE(6,*) 'give eps !! now ' c c Read(5,*) eps c ccccccccccccccccccccccccccccccccccccccccccccccccccccccccc Write(44,*) write(44,*)' Chain for ala2, 22 atoms ' Write(44,*) Do 88 I=1,35 88 READ(88,881) zmatLines(I) Write(44,*) ' Ansatz in the gamessUS: ' Do I=1,35 write(44,881) zmatLines(I) enddo 881 Format(A70) Write(44,*) PRINT*,' Chain for ala2, 22 atoms ' write(44,*)' Nodes L = ' ,L,' threshold eps = ',eps c Start - Kette zwischen den Minima, Yb start c note troughout mimic to fix dih4, and dih22 !!! READ(8,812) (Yb(I),I=1,5) READ(8,812) Yb(6) READ(8,812) (Yb(I),I=6,N) 811 Format(1X,F13.7) write(44,*)' Yb is ' WRITE(44,50)(Yb(I),I=1,5) WRITE(44,50)(Yb(I),I=6,N) READ(81,*) (Ye(I),I=1,5) READ(81,*) Ye(6) READ(81,*) (Ye(I),I=6,N) 812 Format(F12.7) WRITE(44,*) ' Ye is' WRITE(44,50)(Ye(I),I=1,5) WRITE(44,50)(Ye(I),I=6,N) CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC Do 1 J=1,L+1 Do 1 I=1,N c first straigt chain between 2 Minima Y(J,I)= ((L+1-J)*Yb(I)+(J-1)*Ye(I))/L 1 continue rewind 91 Do 92, J=1,L+1 write(91,*) ' ',N write(91,*) Do 92, K=1,5 92 WRITE(91,505) Zcoor(K), Y(J,K) Do K=6,N WRITE(91,505) Zcoor(K+1), Y(J,K) enddo 505 FORMAT(1X,A5, F18.8) rewind 95 Do 925, J=1,L+1 write(95,*) ' ',N write(95,*) Do 925, K=1,5 925 WRITE(95,*) Zcoor(K), Y(J,K) Do K=6,N WRITE(95,*) Zcoor(K+1), Y(J,K) enddo rewind 9 Do 2, J=1,L+1 WRITE(9,50) (Y(J,I),I=1,N) 2 WRITE(9,50) c actual node is LA, node number is LA-1 c so, min1=Y_1=Yb, min_fin=Y_(L+1)=Ye LA=1 rewind 13 WRITE(13,50)(Y(LA,I),I=1,N) WRITE(44,*) ' first point' rewind 33 Do 7 J=1,5 WRITE(44,*) Zcoor(J), Y(LA,J) 7 WRITE(33,*) Zcoor(J), Y(LA,J) Do J=6,N WRITE(44,*) Zcoor(J+1), Y(LA,J) WRITE(33,*) Zcoor(J+1), Y(LA,J) enddo WRITE(33,*) ' ' WRITE(6,*) L, LA, EPS, ITall, N WRITE(44,*) L, LA, EPS, ITall, N rewind 11 I=1 J=0 WRITE(11,*) L, LA, EPS, I, J xm=0.0d0 WRITE(38,*) xm WRITE(38,*) xm WRITE(38,*) xm close(44) 22 FORMAT(3H { , 21(F13.9, 3H , ), F13.9, 3H }, ) 21 FORMAT(3H { , 21(F13.9, 3H , ), F13.9, 3H }} ) 50 FORMAT(1X,3F20.10) Stop End