# # Measure ion-oxygen distances in crown for Na+ -> K+ -> Na+ # note that ion name is always Na+ because the prmtop file # crown_na.top is used; since energies are not being measured, # this choice has no consequence, even though the ion 'changes # identity' (chemically speaking) during the run. # FILES_IN PARM p1 ../setup/crown_na.top; STREAM s1 ../pert/gib_na_k.crd ../pert/gib_k.crd ../pert/gib_k_na.crd; FILES_OUT TABLE t1 pert_dist.tbl; DECLARE DIST d1 Na+ 7 O2 1; DIST d2 Na+ 7 O2 2; DIST d2 Na+ 7 O2 3; DIST d2 Na+ 7 O2 4; DIST d2 Na+ 7 O2 5; DIST d2 Na+ 7 O2 6; OUTPUT TABLE t1 MEAS; END