55 |
|
usePBC = 0; |
56 |
|
useLJ = 0; |
57 |
|
useSticky = 0; |
58 |
< |
useDipole = 0; |
58 |
> |
useCharges = 0; |
59 |
> |
useDipoles = 0; |
60 |
|
useReactionField = 0; |
61 |
|
useGB = 0; |
62 |
|
useEAM = 0; |
481 |
|
|
482 |
|
fInfo.dielect = 0.0; |
483 |
|
|
484 |
< |
if( useDipole ){ |
484 |
> |
if( useDipoles ){ |
485 |
|
if( useReactionField )fInfo.dielect = dielectric; |
486 |
|
} |
487 |
|
|
490 |
|
fInfo.SIM_uses_LJ = useLJ; |
491 |
|
fInfo.SIM_uses_sticky = useSticky; |
492 |
|
//fInfo.SIM_uses_sticky = 0; |
493 |
< |
fInfo.SIM_uses_dipoles = useDipole; |
493 |
> |
fInfo.SIM_uses_charges = useCharges; |
494 |
> |
fInfo.SIM_uses_dipoles = useDipoles; |
495 |
|
//fInfo.SIM_uses_dipoles = 0; |
496 |
|
//fInfo.SIM_uses_RF = useReactionField; |
497 |
|
fInfo.SIM_uses_RF = 0; |