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