19 |
|
the_integrator = NULL; |
20 |
|
setTemp = 0; |
21 |
|
thermalTime = 0.0; |
22 |
+ |
rCut = 0.0; |
23 |
|
|
24 |
|
usePBC = 0; |
25 |
|
useLJ = 0; |
45 |
|
|
46 |
|
fInfo.rlist = rList; |
47 |
|
fInfo.rcut = rCut; |
48 |
< |
fInfo.rrf = rRF; |
49 |
< |
fInfo.rt = 0.95 * rRF; |
48 |
> |
fInfo.rrf = ecr; |
49 |
> |
fInfo.rt = ecr - est; |
50 |
|
fInfo.dielect = dielectric; |
50 |
– |
|
51 |
|
|
52 |
|
fInfo.SIM_uses_PBC = usePBC; |
53 |
|
fInfo.SIM_uses_LJ = useLJ; |
54 |
< |
fInfo.SIM_uses_sticky = useSticky; |
55 |
< |
fInfo.SIM_uses_dipoles = 0; |
56 |
< |
// fInfo.SIM_uses_dipoles = useDipole; |
57 |
< |
fInfo.SIM_uses_RF = 0; |
58 |
< |
// fInfo.SIM_uses_RF = useReactionField; |
54 |
> |
//fInfo.SIM_uses_sticky = useSticky; |
55 |
> |
fInfo.SIM_uses_sticky = 0; |
56 |
> |
fInfo.SIM_uses_dipoles = useDipole; |
57 |
> |
//fInfo.SIM_uses_dipoles = 0; |
58 |
> |
fInfo.SIM_uses_RF = useReactionField; |
59 |
|
fInfo.SIM_uses_GB = useGB; |
60 |
|
fInfo.SIM_uses_EAM = useEAM; |
61 |
|
|