* ALA main file generated by charmmgen
* author: Victor Bazterra 2004 CHPC
* 

Read rtf card name ala2.rtf

Read param card name ala2.prm

Read sequence card
* Reading the coordinates of residue
* 
    1
ALA
Generate ALA setup
Read coor card free
* Residues coordinate
* 
   22
    1    1 ALA  H1     3.22400  -0.43300  -1.45600
    2    1 ALA  C1     3.18300  -0.66000  -0.39700
    3    1 ALA  H2     3.91200  -0.03600   0.11300
    4    1 ALA  H3     3.44400  -1.69500  -0.23300
    5    1 ALA  C2     1.81500  -0.40200   0.19400
    6    1 ALA  O1     1.35400  -1.07600   1.07000
    7    1 ALA  N1     1.13900   0.65600  -0.33300
    8    1 ALA  H4     1.61900   1.24900  -0.96900
    9    1 ALA  C3    -0.08100   1.16600   0.27300
   10    1 ALA  H5     0.10700   1.43300   1.30600
   11    1 ALA  C4    -0.56000   2.39800  -0.49200
   12    1 ALA  H6    -1.46500   2.78000  -0.03700
   13    1 ALA  H7     0.19100   3.18200  -0.46000
   14    1 ALA  H8    -0.77000   2.15800  -1.52900
   15    1 ALA  C5    -1.21200   0.13900   0.35000
   16    1 ALA  O2    -1.98500   0.17800   1.26600
   17    1 ALA  N2    -1.36500  -0.67200  -0.72000
   18    1 ALA  H9    -0.57900  -0.78300  -1.31500
   19    1 ALA  C6    -2.34900  -1.73400  -0.70000
   20    1 ALA  H10   -3.29700  -1.33800  -0.36500
   21    1 ALA  H11   -2.46500  -2.12300  -1.70400
   22    1 ALA  H12   -2.06100  -2.54300  -0.03600
Energy ihbfrq 0 inbfrq -1
Open write card unit 14 name tmp.out
Write energy card unit 14
* ALA energy before the optimization
* 
Minimise Abnr Nstep 5000 Tolgrd 0.00001
Write energy card unit 14
* ALA energy after optimization
* 
Write coor card unit 14
* ALA energy after optimization
*