The phrase "a partial calculation of" is correct and usable in written English.
It can be used when referring to an incomplete or limited assessment of a particular quantity or value.
Example: "The report provided a partial calculation of the project's overall costs, highlighting only the initial expenses."
Alternatives: "an incomplete assessment of" or "a limited evaluation of".
In that study, partial charge calculation of the ligand alone with the semi-empirical method was sufficient to slightly increase docking accuracy (the protein partial charges were still computed with the Gasteiger method).
The newly developed Mozyme function of MOPAC2009 allows fast partial charge calculation of proteins by quantum mechanical semi-empirical methods.
Moreover, a number of papers have been published that report increased docking accuracy using the semi-empirical method for partial charge calculation of the ligand atoms [15, 22, 76].
The data depend on a pin power reconstruction of three-dimensional nodal calculations, and a partial verification of the pin power values was carried out using the transport codes CASMO and HELIOS as well as the Monte Carlo code MCNP.
This provides a path toward a partial test of the theoretical calculations in Ref. [ 31], wherein theoretical Gibbs free energies for transfer of ions between materials can be tested against the differences in the same quantities determined by contact potential measurements.
This can be used to store the results of partial calculations or long numbers that will be used more than once.
With the recent implementation of Mozyme, a PM6 semi-empirical method to the MOPAC2009 software [70], a semi-empirical calculation of partial charges on ligands as well as on larger molecules such as proteins has become possible; therefore, in our study semi-empirical charges were also computed on the protein as well as on the ligand atoms.
(ii) Ab initio calculations show that a partial decomposition of H2O2 on the silica surface active sites is also possible.
The calculation results are shown in Fig. 8 (this is a partial view of wellbore temperature distribution).
