remarks file toppar/ion.param remarks nonbonded parameters for common ions remarks new parameters derived from literature for single atom species remarks PDA 02/09/99 set echo=off end checkversion 1.2 BOND OUF SUF 1480.000 1.475 BOND OHF PHF 1489.209 1.485 BOND OWF W 1489.209 1.730 ANGLE OUF SUF OUF 337.400 109.400 ANGLE OHF PHF OHF 1337.074 119.600 ANGLE OWF W OWF 1337.074 119.600 ! eps sigma eps(1:4) sigma(1:4) ! (kcal/mol) (A) (kcal/mol) (A) ! -------------------------------------- {- neutral radii -} {- from: Teatum, Gschneider & Waber. (1960) Compilation of calculated data useful in predicting metallurgical behaviour of the elements in binary alloy systems, LE-2345, Los Alamos Scientific Laboratory -} NONBonded LI 0.01 2.783 0.01 2.783 NONBonded F 0.01 2.619 0.01 2.619 NONBonded NA 0.01 3.405 0.01 3.405 NONBonded MG 0.01 2.854 0.01 2.854 NONBonded AL 0.01 2.552 0.01 2.552 NONBonded CL 0.01 3.118 0.01 3.118 NONBonded K 0.01 4.234 0.01 4.234 NONBonded AR 0.01 3.200 0.01 3.200 NONBonded CA 0.01 3.517 0.01 3.517 NONBonded V 0.01 2.398 0.01 2.398 NONBonded CR 0.01 2.284 0.01 2.284 NONBonded MN 0.01 2.252 0.01 2.252 NONBonded FE 0.01 2.270 0.01 2.270 NONBonded NI 0.01 2.220 0.01 2.220 NONBonded CO 0.01 2.231 0.01 2.231 NONBonded CU 0.01 2.277 0.01 2.277 NONBonded ZN 0.01 2.484 0.01 2.484 NONBonded AS 0.01 3.296 0.01 3.296 NONBonded BR 0.01 3.296 0.01 3.296 NONBonded KR 0.01 3.400 0.01 3.400 NONBonded SR 0.01 3.833 0.01 3.833 NONBonded MO 0.01 2.495 0.01 2.495 NONBonded AG 0.01 2.575 0.01 2.575 NONBonded CD 0.01 2.794 0.01 2.794 NONBonded I 0.01 3.528 0.01 3.528 NONBonded XE 0.01 3.564 0.01 3.564 NONBonded CS 0.01 4.866 0.01 4.866 NONBonded HO 0.01 3.147 0.01 3.147 NONBonded YB 0.01 3.100 0.01 3.100 NONBonded OS 0.01 2.411 0.01 2.411 NONBonded IR 0.01 2.418 0.01 2.418 NONBonded PT 0.01 2.471 0.01 2.471 NONBonded AU 0.01 2.569 0.01 2.569 NONBonded HG 0.01 2.803 0.01 2.803 NONBonded PB 0.01 3.118 0.01 3.118 NONBonded U 0.01 2.780 0.01 2.780 {- ionic radii -} {- from: Shannon (1976) Revised effective ionic radii in halides and chalcogenides, Acta Cryst. A32, 751. -} NONBonded LI+1 0.01 1.604 0.01 1.604 NONBonded F-1 0.01 2.120 0.01 2.120 NONBonded NA+1 0.01 2.067 0.01 2.067 NONBonded MG+2 0.01 1.532 0.01 1.532 NONBonded AL+3 0.01 1.203 0.01 1.203 NONBonded CL-1 0.01 2.976 0.01 2.976 NONBonded K+1 0.01 2.708 0.01 2.708 NONBonded CA+2 0.01 2.031 0.01 2.031 NONBonded V+2 0.01 1.657 0.01 1.657 NONBonded V+3 0.01 1.390 0.01 1.390 NONBonded CR+2 0.01 1.550 0.01 1.550 NONBonded CR+3 0.01 1.345 0.01 1.345 NONBonded MN+2 0.01 1.443 0.01 1.443 NONBonded MN+3 0.01 1.283 0.01 1.283 NONBonded FE+2 0.01 1.336 0.01 1.336 NONBonded FE+3 0.01 1.229 0.01 1.229 NONBonded NI+2 0.01 1.479 0.01 1.479 NONBonded CO+2 0.01 1.408 0.01 1.408 NONBonded CO+3 0.01 1.221 0.01 1.221 NONBonded CU+1 0.01 1.621 0.01 1.621 NONBonded CU+2 0.01 1.550 0.01 1.550 NONBonded ZN+2 0.01 1.568 0.01 1.568 NONBonded BR-1 0.01 3.243 0.01 3.243 NONBonded SR+2 0.01 2.352 0.01 2.352 NONBonded MO+3 0.01 1.479 0.01 1.479 NONBonded AG+1 0.01 2.299 0.01 2.299 NONBonded CD+2 0.01 1.942 0.01 1.942 NONBonded I-1 0.01 3.671 0.01 3.671 NONBonded CS+1 0.01 3.225 0.01 3.225 NONBonded HO+3 0.01 1.855 0.01 1.855 NONBonded YB+2 0.01 2.067 0.01 2.067 NONBonded YB+3 0.01 1.796 0.01 1.796 NONBonded OS+4 0.01 1.372 0.01 1.372 NONBonded IR+3 0.01 1.461 0.01 1.461 NONBonded PT+2 0.01 1.675 0.01 1.675 NONBonded AU+1 0.01 2.691 0.01 2.691 NONBonded AU+3 0.01 1.764 0.01 1.764 NONBonded HG+1 0.01 2.370 0.01 2.370 NONBonded HG+2 0.01 2.067 0.01 2.067 NONBonded PB+2 0.01 2.370 0.01 2.370 NONBonded U+3 0.01 2.076 0.01 2.076 NONBonded U+4 0.01 1.835 0.01 1.835 {- multi-atom species -} {- source of parameters unknown, therefore possibly in error -} NONBonded SUF 0.01 3.368 0.01 3.368 NONBonded OUF 0.01 2.851 0.01 2.851 NONBonded PHF 0.01 3.385 0.01 3.385 NONBonded OHF 0.01 2.729 0.01 2.729 NONBonded W 0.01 2.305 0.01 2.305 NONBonded OWF 0.01 2.729 0.01 2.729 set echo=on end