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ProzacR

only_lig_tleapscript

ProzacR
Sep 15th, 2014
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  1. source leaprc.ff99SB
  2. source leaprc.gaff
  3. loadoff BindingDB_5645_fix.acpype/BindingDB_5645_fix_AC.lib
  4. loadamberparams BindingDB_5645_fix.acpype/BindingDB_5645_fix_AC.frcmod
  5. complex = loadpdb BindingDB_5645_fix.pdb
  6. addions complex Cl- 0
  7. saveamberparm complex BindingDB_5645_fix.prmtop BindingDB_5645_fix.inpcrd
  8. solvatebox complex TIP3PBOX 15.0
  9. saveamberparm complex BindingDB_5645_fix_solvated_bonded.prmtop BindingDB_5645_fix_solvated_bonded.inpcrd
  10. savepdb complex BindingDB_5645_fix_solvated.pdb
  11. quit
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