1#
2#  This is a AMBER test that uses a PDB geometry, and the *.frg files from NWChem to asign atom types
3#
4Title "big"
5
6memory 3500 Mb
7permanent_dir .
8
9echo
10
11prepare
12 system big
13 source big.pdb
14 new_top new_seq
15 new_rst
16 amber
17 vacuo
18end
19
20print debug
21task prepare
22
23md
24   system big_md
25   sd 3000 init 0.001  min 0.000000004 max 0.01
26   cutoff short 1500 long 1500
27   shake 1000 0.000001  # Match 0.00001 A in Amber
28end
29
30task md energy
31task shell "cp big_md.out big_energy.out"
32task md optimize
33