252 |
|
|
253 |
|
int nCellsX, nCellsY, nCellsZ; |
254 |
|
|
255 |
< |
const double boxTargetX = 56; |
256 |
< |
const double boxTargetY = 41; |
255 |
> |
const double boxTargetX = 66.22752; |
256 |
> |
const double boxTargetY = 60.53088; |
257 |
|
|
258 |
|
nCellsX = (int)ceil(boxTargetX / waterCell); |
259 |
|
nCellsY = (int)ceil(boxTargetY / waterCell); |
283 |
|
double box_y = waterCell * nCellsY; |
284 |
|
double box_z = waterCell * nCellsZ; |
285 |
|
|
286 |
– |
|
287 |
– |
|
286 |
|
// create an fcc lattice in the water box. |
287 |
|
|
288 |
|
ndx = 0; |
385 |
|
|
386 |
|
sort(zSortArray.begin(),zSortArray.end(),SortCond()); |
387 |
|
|
388 |
< |
ofstream outFile( "./zConBead3-01.bass", ios::app); |
388 |
> |
ofstream outFile( "./zipper.bass", ios::app); |
389 |
|
|
390 |
|
for(i=0; i<nLipids; i++){ |
391 |
|
outFile << "zConstraint[" << i << "]{\n" |