PROGRAM A22cgGS1 C CCC for ALA potential CCCCCCCCCCCC C********************************************************* C for Alanine-dipeptide C -- energy + gradient from Gaussian03 c cccccccccccccccccccccccccccccccccccccccccccccc C W.Quapp 09.06.2006 NEU for RGF=Newton Trajectory c C GS nach: Baron Peters et al. JCP 120 (2004)7877-7886 c C and: WQ, JCP 122 (2005) 174106 c script version - modular structure of program c cccccccccccccccccccccccccccccccccccccccccccccccccccccccc C eps: tolerance C L : chain length, maximum 52 C are to defined by the user C nodes: L-2 C N : dimension of the problem C here N=66 given by the problem C Y(LA,N) are the chain nodes, LA=1,..,L cccccccccccccccccccccccccccccccccccccccccccccccccccccccc c NDIM, L, und NDIM1 in cgGS3 are to put in every program: 1,2,3,5 Integer NDIM,L PARAMETER(NDIM=66,L=32) REAL*8 Y(L,NDIM),Yb(NDIM),Ye(NDIM),DiStart Integer N,N3,N6,J,I,LA,ITall,Natoms(NDIM/3) Character*2 CharAtoms(NDIM/3) Character*50 zmatLines(NDIM/3+4) Character*7 znames(NDIM-6) Logical DiLog c Data CharAtoms/'h','c','h','c','h','o','n','c','h','c','h','c', 1 'o','n','c','h','h','h','h','h','h','h'/ Data Natoms/1,6,1,6,1,8,7,6,1,6,1,6,8,7,6,1,1,1,1,1,1,1/ cc c neusortiert: c Data CharAtoms/'C','C','N','C','C','N','C','O','C','O','H','H', c 1 'H','H','H','H','H','H','H','H','H','H'/ c Data Natoms/6,6,7,6,6,7,6,8,6,8,1,1,1,1,1,1,1,1,1,1,1,1/ cccccccc c 7: all points of chain for Mma output OPEN(17,FILE='ala22start.weg') cccccccccccccccccccccccccccccccccccccccc c 8,81: minima input min1, min2 cccccccccccccccccccccccccccccccccccccccccc OPEN(8,FILE='startWEG.dat') OPEN(81,FILE='endeWEG.dat') cccc z-mat coordinates ccccccccccccccccccc OPEN(83,FILE='startWEG.zmat') OPEN(84,FILE='endeWEG.zmat') OPEN(85,FILE='ala22current.zmat') OPEN(89,FILE='ala22chainint.zmat') cccccccccccccccccccccccccccccccccccccccc c 9: all points of chain OPEN(9,FILE='ala22chain.dat') OPEN(11,FILE='ala22param.dat') c 13 actual point X of GS iteration OPEN(13,FILE='ala22point.dat') c OPEN(14,FILE='ala22ener.dat') c OPEN(15,FILE='ala22grad.dat') OPEN(21,FILE='ala22iflag.dat') OPEN(22,FILE='ala22cgplFi.dat') c for gaussian data: OPEN(33,FILE='ala22poig.dat') OPEN(35,FILE='ala22Distart.dat') c for molden file: OPEN(38,FILE='ala22chain.mol',status='unknown',access='append') OPEN(44,FILE='ala22proto.txt',status='unknown',access='append') C Constants LA=1 N=NDIM N3=N/3 N6=N-6 eps=0.9D-2 ITall=0 c If(ITall.gt.0) goto 1111 ccccccccccccccccccccccccccccccccccccccccccccccccccccccccc c WRITE(6,*) 'give eps !! now ' c Read(5,*) eps ccccccccccccccccccccccccccccccccccccccccccccccccccccccccc rewind 21 write(21,*) '0 ' rewind 22 write(22,*) ' F 0 0 ' PRINT*,'GrowingString from C7ax to LDsp for 22 atoms ' write(44,*)' GrowingString from C7ax to LDsp for 22 atoms ALA' write(44,*)' Nodes L = ' ,L,' threshold eps = ',eps c Start - point : use z-matrix coordinates *.zmat rewind 83 Do 3 I=1,N3+1 3 READ(83,833) zmatLines(I) 833 Format(50A) Do 333 I=1,N6 333 READ(83,*) znames(I),Yb(I) Do 4 I=1,N3+1 4 READ(84,833) zmatLines(I) Do 41 I=1,N6 41 READ(84,*) znames(I),Ye(I) c harmonize the dihedrals (135^o may be changed still) Do 311 I=6,N6,3 IF( (Yb(I)*Ye(I) .lt. 0.0d0) 1 .and. (Dabs(Yb(I)).gt. 135.0d0) 1 .and. (Dabs(Ye(I)).gt. 135.0d0) ) then write(44,*)' dih- ERROR in Yb(',I,') is corrected' if (Yb(I).gt.0.0d0 ) then Yb(I)=Yb(I)-360.0d0 else Yb(I)=Yb(I)+360.0d0 endif ENDIF 311 continue c first "circle" between 2 Minima by 'linear' combination c of angles, and so on... Do 12 J=1,L Do 11 I=1,N6 11 Y(J,I)= ((L-J)*Yb(I)+(J-1)*Ye(I))/(L-1) 12 continue cc rewind 89 Do 222 J=1,L Do 32 I=1,N3+1 32 Write(89,833) zmatLines(I) WRITE(89,*) Do 321 I=1,N6 321 WRITE(89,*) znames(I), Y(J,I) WRITE(89,*) 222 continue c ccc current.zmat for first predictor Do 337 I=1,N3+1 337 Write(85,833) zmatLines(I) WRITE(85,*) Do 327 I=1,N6 327 WRITE(85,*) znames(I), Y(2,I) cc 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) WRITE(6,*) L, LA, EPS, ITall, N WRITE(44,*) L, LA, EPS, ITall, N C ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc CCC Second part, Cartesian coordinates *.dat ccc may be not used if z-mat predictor is used 1111 continue Read(8,*) (Yb(I),I=1,N) write(38,*) ' ',N3 write(38,*) Do 5 J=1,N3 5 WRITE(38,555) CharAtoms(J), (Yb(3*(J-1)+I ),I=1,3) READ(81,*) (Ye(I),I=1,N) Do 1 J=1,L Do 1 I=1,N c first straigt chain between 2 Minima Y(J,I)= ((L-J)*Yb(I)+(J-1)*Ye(I))/(L-1) 1 continue rewind 9 Do 55 J=1,L write(9,*) ' ',N3 write(9,*) ' ' Do 55 JJ=1,N3 55 WRITE(9,555) CharAtoms(JJ),(Y(J,3*(JJ-1)+I),I=1,3) write(9,*) close(9) 555 Format(1X,A3, 3F16.8) c actual node is LA, node number is LA-1 c so, min1=Y_1, min_fin=Y_L c up to now Node 0, LA=1 of start point: LA=1 rewind 13 WRITE(13,50)(Y(LA,I),I=1,N) cc WRITE(44,*) ' first point' rewind 33 Do 7 J=1,N3 WRITE(44,123)Natoms(J),(Y(LA,3*(J-1)+I ),I=1,3) 7 WRITE(33,*) Natoms(J), (Y(LA,3*(J-1)+I ),I=1,3) 123 Format(I3,3X,3F16.8) WRITE(33,*) ' ' WRITE(6,*) L, LA, EPS, ITall, N WRITE(44,*) L, LA, EPS, ITall, N cc ccc LA=2 is to put if next predictor step is not necessary ccc only conversation of current.zmat into gaussian input ccc outside in molden4.4, and SymtoNum.f and cmout ccc LA=2 cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc C For step normalization in the corrector Distart=0.0d0 Do 717, I=1,N 717 Distart=Distart+(Y(2,I)-Y(1,I))**2 Distart=Dsqrt(Distart) DiLog=True rewind 35 Write(35,*) Distart, DiLog Write(44,*)'Distance of Predictor Point ', Distart ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc rewind 11 I=1 J=0 WRITE(6,*) L, LA, EPS, I, J WRITE(11,*) L, LA, EPS, I, J WRITE(44,*) L, LA, EPS, I, J WRITE(44,*) ' Start ENDE ' close(44) WRITE(6,*) WRITE(6,*) ' Startprogramm A22cgGS1: ENDE, compute first point' Stop End