how to prepare QM/MM calculations from scratch

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  • Marat Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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1:42:24 AM PST - Fri, Dec 9th 2011
NWChem comes with all the standard amino acid residue fragments and nucleotides, which covers many biological systems. I suspect that there is something wrong with your .nwchemrc file which specifies the location of these fragments and parameter files. Here is an example of my .nwchemrc file (your paths would be different if course)


  nwchem_basis_library /Users/marat/opt/codes/nwchem-new/src/basis/libraries/

  ffield amber



  amber_1   /Users/marat/opt/codes/nwchem-new/src/data/amber_s/

  amber_2   /Users/marat/opt/codes/nwchem-new/src/data/amber_q/

  amber_3   /Users/marat/opt/codes/nwchem-new/src/data/amber_x/

  amber_4   /Users/marat/opt/codes/nwchem-new/src/data/amber_u/

  spce      /Users/marat/opt/codes/nwchem-new/src/data/solvents/spce.rst

  thfs      /Users/marat/opt/codes/nwchem-new/src/data/solvents/thfs.rst

  charmm_s  /Users/marat/opt/codes/nwchem-new/src/data/charmm_s/

  charmm_x  /Users/marat/opt/codes/nwchem-new/src/data//charmm_x/

Marat
Edited On 11:29:54 AM PST - Fri, Dec 9th 2011 by Marat


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