Better total energy report & small bug fix for NU-2000 Example #52
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1. total energy report is better 1.1 Before, total energy reported in "INITIAL/CREATE MOLECULE/FINAL STAGE" still includes host-host fourier part energy of Ewald summation 1.2 This is set to zero in RASPA-2 (or later code), sort of "background energy", since a lot of times, framework is fixed (rigid). Framework acts like a field. 1.3 Now, initial Fourier energy for framework components are stored, so Initial Fourier of Ewald for host-host STARTS at ZERO. 1.4 the initial host-host fourier is now added as a subsection when reporting the STAGE energies, giving user all the information. 2. small fix for NU-2000 2.1 due to a small error when reading the input file, previous NU-2000 example is not using charges when specified Ewald 2.2 Fixed
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Better total energy report & small bug fix for NU-2000 Example