| # | Line 262 | Line 262 | namespace OpenMD { | |
|---|---|---|
| 262 | RealType myDerivC = 0.0; | |
| 263 | ||
| 264 | ros = *(idat.rij) * sigmai; | |
| 265 | + | |
| 266 | + | cerr << "ros = " << ros << "\n"; |
| 267 | ||
| 268 | getLJfunc(ros, myPot, myDeriv); | |
| 269 | ||
| # | Line 278 | Line 280 | namespace OpenMD { | |
| 280 | myDerivC = 0.0; | |
| 281 | } | |
| 282 | ||
| 283 | + | cerr << "myPot = " << myPot << "\n"; |
| 284 | + | cerr << "myPotC = " << myPotC << "\n"; |
| 285 | + | cerr << "epsilon = " << epsilon << "\n"; |
| 286 | + | cerr << "vdwm = " << *(idat.vdwMult) << "\n"; |
| 287 | RealType pot_temp = *(idat.vdwMult) * epsilon * (myPot - myPotC); | |
| 288 | *(idat.vpair) += pot_temp; | |
| 289 | ||
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |