PROGRAM a162cgGS1 C********************************************************* C for poly- Alanine-15 C -- energy + gradient from Gaussian03 c ccccccccccccccccccccccccccccccccccccccccccccccccccccc C W.Quapp 16.03.2005/07.07.2006 for RGF=Newton Trajectory C GS nach: Baron Peters et al. JCP 120 (2004)7877-7886 c C and: WQ JCP 122 (2005) 174106 c c script version for modular structure of program c c cccccccccccccccccccccccccccccccccccccccccccccccccccccc c START c c cccccccccccccccccccccccccccccccccccccccccccccccccccccc C eps: tolerance C L : chain length, maximum 52 C are to defined by the user C nodes: L-2, (L=1:start, L=L:finish) C N : dimension of the problem C here N=386 given by the problem C Y(LA,N) are the chain nodes, LA=1,..,L cccccccccccccccccccccccccccccccccccccccccccccccccccccccc c NDIM, L, und NDIM1 of cgGS1 are to put in every program:1,2,3,5 Integer NDIM,L PARAMETER(NDIM=486,L=12) REAL*8 Y(L,NDIM),Yb(NDIM),Ye(NDIM) 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) c Data CharAtoms/ 1 'C','C','N','C','C','O','C','N','C','C','O','C','N','C','C','O', 1 'C','N','C','C','O','C','N','C','C','O','C','N','C','C','O','C', 1 'N','C','C','O','C','N','C','C','O','C','N','C','C','O','C','N', 1 'C','C','O','C','N','C','C','O','C','N','C','C','O','C','N','C', 1 'C','O','C','N','C','C','O','C','N','C','C','O','C','N','C','O', 1 'H','H','H','H','H','H','H','H','H','H','H','H','H','H','H','H', 1 'H','H','H','H','H','H','H','H','H','H','H','H','H','H','H','H', 1 'H','H','H','H','H','H','H','H','H','H','H','H','H','H','H','H', 1 'H','H','H','H','H','H','H','H','H','H','H','H','H','H','H','H', 1 'H','H','H','H','H','H','H','H','H','H','H','H','H','H','H','H', 1 'H','H'/ c Data Natoms/6,6,7,6,6,8,6,7,6,6,8,6,7,6,6,8, * 6,7,6,6,8,6,7,6,6,8,6,7,6,6,8,6, * 7,6,6,8,6,7,6,6,8,6,7,6,6,8,6,7, * 6,6,8,6,7,6,6,8,6,7,6,6,8,6,7,6, * 6,8,6,7,6,6,8,6,7,6,6,8,6,7,6,8, * 1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1, * 1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1, * 1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1, * 1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1, * 1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1, * 1,1/ cccccccc c 7: all points of chain for Mma output OPEN(17,FILE='a162start.weg') cccccccccccccccccccccccccccccccccccccccc c 8,81, and 83,84: minima input min1, min2 cccc Cartesians cccccccccccccccccccccccccc OPEN(8,FILE='starta162.dat') OPEN(81,FILE='endea162.dat') cccc z-mat coordinates ccccccccccccccccccc OPEN(83,FILE='starta162.zmat') OPEN(84,FILE='endea162.zmat') cccccccccccccccccccccccccccccccccccccccc OPEN(85,FILE='a162current.zmat') OPEN(89,FILE='a162chainint.zmat') cccccccccccccccccccccccccccccccccccccccc c 9: all points of chain OPEN(9,FILE='a162chain.dat') OPEN(11,FILE='a162param.dat') c 13 actual point X of GS iteration OPEN(13,FILE='a162point.dat') OPEN(21,FILE='a162iflag.dat') OPEN(22,FILE='a162cgplFi.dat') c for gaussian data: OPEN(33,FILE='a162poig.dat') c for molden file: OPEN(38,FILE='a162chain.mol',status='unknown',access='append') OPEN(44,FILE='a162proto.txt',status='unknown',access='append') C Constants LA=1 N=NDIM N3=N/3 N6=N-6 eps=2.50d-3 ITall=0 c WRITE(6,*) 'give eps !! here ' c Read(5,*) eps rewind 21 write(21,*) ' 0 ' rewind 22 write(22,*) ' F 0 0 ' c PRINT*,' Chain from Min1 to Min2 for 162atomic polyalanine ' write(44,*)' Newton trajectory by CG+program ' write(44,*)' Version2006 ' write(44,*)' for: ' write(44,*)' Chain from Min1 to Min2 for 162atomic polyalanine ' write(44,*)' Nodes = ',L-2,' threshold eps = ',eps c Start - Punkt 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: 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 c first "circle" between the Minima by angles 'linear' combination 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 current.zmat in curvilinear coordinates for first predictor point 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) c 22 FORMAT(3H { , 161(F13.9, 3H , ), F13.9, 3H }, ) 21 FORMAT(3H { , 161(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 ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc CCC Second part, Cartesian coordinates *.dat CCC may not be used, but the zmat predictor 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 CC55 WRITE(9,50) (Y(J,I),I=1,N) 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 LA=1 is first point: Start MIN or SP LA=1 rewind 13 WRITE(13,50)(Y(LA,I),I=1,N) 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,*) ' ' c goto LA2 without Predictor c use a162current.zmat from Start in molden, extern LA=2 rewind 11 I=1 J=0 WRITE(6,*) L, LA, EPS, ITall, N WRITE(44,*) L, LA, EPS, ITall, N WRITE(11,*) L, LA, EPS, I, J WRITE(44,*) WRITE(44,*) ' Start ENDE ' WRITE(6,*) WRITE(6,*) ' Start a162cgGS1: ENDE ' close(44) Stop End