single-point 3D-RISM calculation using the sander interface
&cntrl
   ntx=1, nstlim=0, irism=1,
/
&rism
   periodic='pme',
   closure='kh', tolerance=1e-6,
   grdspc=0.35,0.35,0.35, centering=0,
   mdiis_del=0.4, mdiis_nvec=20, maxstep=5000, mdiis_restart=50,
   solvcut=9.0,
   verbose=2, npropagate=0,
   apply_rism_force=0,
   volfmt='dx', ntwrism=1,
/