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Methods defined here:
- __init__(self, pep)
- Class to generate input file for a Gaussian NMR shielding calculation.
Arguments:
peptide -- A an object of fragbuilder.Peptide type.
- write_com(self, filename)
- Writes a Gaussian 09 optimization optimization .com file.
Arguments:
filename -- Name of the file to be written.
NOTES: The default header is:
%mem=1gb
%nprocs=1
#p nmr=giao b3lyp/6-311G+(2d,p)
WARNING: Will overwrite an existing file with the same name.
Methods inherited from G09_base:
- set_comment(self, comment)
- Set the comment section of the input Gaussian 09 .com file.
- set_header(self, header)
- Set the header of the put Gaussian 09 .com file.
E.g:
com.set_header("%mem=2gb\n# opt B3LYP/6-31G(d)")
WARNING: Using this option overrides all other header options!
- set_memory(self, amount)
- Set amount of memory of the input Gaussian 09 .com file.
E.g:
com.set_memory("2gb")
- set_method(self, command)
- Set the method and basis set in the input Gaussian 09 .com
file using standard Gaussian 09 notation.
E.g.:
com.set_method("B3LYP/6-31G(d)")
- set_nprocs(self, nprocs)
- Set the nprocs keyword of the input Gaussian 09 .com file.
E.g:
com.set_nprocs(8)
- set_solvent(self, solvent_type)
- Set the header of the input Gaussian 09 .com file.
E.g:
com.set_solvent("water")
This inserts the keyword "scrf=(solvent=water)".
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