#! /bin/sh # This examples demonstrates both the calculation of NMR shieldings using FDE, # and how the approximate environment density can be improved by partial # relaxation of individual solvent molecules. The test system is a cluster of # acetonitrile and 12 solvent water molecules, of which for two the densities # are relaxed, while for the remaining 10 the frozen density of the isolated # water is used. For details, see Refs. C. R. Jacob, J. Neugebauer, and L. # Visscher, A flexible implementation of frozendensity embedding for use in # multilevel simulation, submitted, 2007. R. E. Bulo, Ch. R. Jacob, and L. # Visscher, NMR Solvent Shifts of Acetonitrile from Frozen-Density Embedding # Calculation # First, the isolated solvent water molecule is prepared. Again, because this # will be rotated and translated afterwards, the option NOSYMFIT has to be # included. # create atomic fragment files AMS_JOBNAME=O $AMSBIN/ams <