| 18 |
|
$nMol = 500; |
| 19 |
|
$density = 1.0; |
| 20 |
|
$doRandomize = 0; |
| 21 |
< |
$cutoff = 12; |
| 22 |
< |
$alpha = 0.2125; |
| 23 |
< |
$alphaInt = 0.5125; |
| 24 |
< |
$alphaSlope = 0.025; |
| 21 |
> |
$cutoff = 9; |
| 22 |
> |
$alpha = 0.18; |
| 23 |
|
$invalidWater = 0; |
| 24 |
|
$waterCase = -1; |
| 25 |
|
$nothingSelected = 1; |
| 317 |
|
# write out the header |
| 318 |
|
print OUTFILE "<OpenMD version=1>\n"; |
| 319 |
|
findCutoff(); |
| 322 |
– |
findAlpha(); |
| 320 |
|
printMetaData(); |
| 321 |
|
printFrameData(); |
| 322 |
|
print OUTFILE " <StuntDoubles>\n"; |
| 373 |
|
electrostaticSummationMethod = \"shifted_force\"; |
| 374 |
|
electrostaticScreeningMethod = \"damped\"; |
| 375 |
|
cutoffRadius = $cutoff; |
| 376 |
+ |
switchingRadius = $cutoff; |
| 377 |
+ |
dampingAlpha = $alpha; |
| 378 |
|
|
| 379 |
|
targetTemp = 300; |
| 380 |
|
targetPressure = 1.0; |
| 407 |
|
} else { |
| 408 |
|
$cutoff = int($boxLength2); |
| 409 |
|
} |
| 411 |
– |
} |
| 412 |
– |
|
| 413 |
– |
sub findAlpha { |
| 414 |
– |
$alpha = $alphaInt - $cutoff*$alphaSlope; |
| 410 |
|
} |
| 411 |
|
|
| 412 |
|
sub printFrameData { |
