Changeset ba939c7
- Timestamp:
- 09/24/08 18:48:41 (16 years ago)
- Branches:
- master
- Children:
- 0f06b4a
- Parents:
- 4fd4338
- Files:
-
- 2 edited
Legend:
- Unmodified
- Added
- Removed
-
SMMP/lib.lun
r4fd4338 rba939c7 357 357 h2 1.0 109.47 -60. .044 1 3 0 0 0 358 358 h3 1.0 109.47 60. .044 1 3 0 0 0 359 #nh2 3 1 360 n 1.330 116.600 3*psi 180. -.332 14 0 2 3 0 361 h1 1. 112. 6*phi 180. .076 4 1 0 0 0 362 h2 1. 112. -60. .076 4 1 0 0 0 359 #nh2 4 1 360 n 1.330 116.600 3*psi 180. -.242 13 0 2 3 4 361 h1 1. 109.47 7*phi 180. .354 3 1 0 0 0 362 h2 1. 109.47 60. .354 3 1 0 0 0 363 h3 1. 109.47 -60. .354 3 1 0 0 0 363 364 #nh3+ 4 1 365 n 1.330 116.600 3*psi 180. -.242 13 0 2 3 4 366 h1 1. 109.47 7*phi 180. .354 3 1 0 0 0 367 h2 1. 109.47 60. .354 3 1 0 0 0 368 h3 1. 109.47 -60. .354 3 1 0 0 0 369 #nh2g 4 1 364 370 n 1.330 116.600 3*psi 180. -.242 13 0 2 3 4 365 371 h1 1. 109.47 7*phi 180. .354 3 1 0 0 0 … … 371 377 h2 1. 109.47 60. .354 3 1 0 0 0 372 378 h3 1. 109.47 -60. .354 3 1 0 0 0 373 #cooh 4 1 374 c 1.520 111.000 2*phi 180. .517 8 0 -2 3 0 375 o 1.230 121.700 0. -.351 11 -1 0 0 0 376 oxt 1.230 121.700 9*pst 180. -.334 10 1 4 0 0 377 hxt 1. 110. 16*omt 180. .235 5 3 0 0 0 379 #cooh 3 1 380 c 1.520 111.000 2*phi 180. .395 8 0 -2 -3 0 381 o 1.230 121.700 0. -.664 12 -1 0 0 0 382 oxt 1.230 121.700 10*pst 180. -.664 12 -1 0 0 0 378 383 #coo- 3 1 379 384 c 1.520 111.000 2*phi 180. .395 8 0 -2 -3 0 -
init_molecule.f
r4fd4338 rba939c7 105 105 2 write(*,*) ' ' 106 106 107 ireg = 0 108 109 else ! =========================== from PDB 110 if (iendst(seqfile).le.1) then 111 3 write (*,'(/,a,$)') ' PDB-file:' 112 seqfil=' ' 113 read (*,'(a)',err=3) seqfil 114 else 115 seqfil = seqfile 116 endif 117 write (*,*) 'PDB structure ',seqfil(1:iendst(seqfil)) 118 print *, 'calling readpdb with ',seqfile 119 call pdbread(seqfil,ier) 120 121 if (ier.ne.0) stop 122 123 call pdbvars() 124 125 ireg = 1 126 127 endif 128 107 129 ! If Lund force field is in use, keep omega angles fixed 108 130 if (ientyp.eq.2) then 109 131 do iv=1,nvrml(ntlml) 110 if (nmvr(iv).eq.'omg') then 132 if ((nmvr(iv)(1:2).eq.'om')) then 133 vlvr(iv)=pi 134 toat(iatvr(iv))=pi 135 fxvr(iv)=.true. 111 136 print *, 'Fixed variable ',iv,nmvr(iv),vlvr(iv) 112 fxvr(iv)=.true.113 137 endif 114 138 enddo … … 118 142 nvr = 0 119 143 do i=1,ivrml1(ntlml)+nvrml(ntlml)-1 120 144 121 145 if (.not.fxvr(i)) then 122 146 nvr=nvr+1 123 147 idvr(nvr)=i ! index of not fixed var. 124 148 endif 125 149 126 150 it=ityvr(i) 127 151 128 152 if (it.eq.3) then ! torsion 129 153 vlvr(i)=toat(iatvr(i)) … … 134 158 endif 135 159 136 olvlvr(i) = vlvr(i) 137 enddo 138 139 ireg = 0 140 141 else ! =========================== from PDB 142 if (iendst(seqfile).le.1) then 143 3 write (*,'(/,a,$)') ' PDB-file:' 144 seqfil=' ' 145 read (*,'(a)',err=3) seqfil 146 else 147 seqfil = seqfile 148 endif 149 write (*,*) 'PDB structure ',seqfil(1:iendst(seqfil)) 150 print *, 'calling readpdb with ',seqfile 151 call pdbread(seqfil,ier) 152 153 if (ier.ne.0) stop 154 155 call pdbvars() 156 157 ireg = 1 158 159 endif 160 160 olvlvr(i) = vlvr(i) 161 enddo 162 161 163 ! -------------------------- set var. amplitudes for simulations 162 164
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