| # | Line 1310 | Line 1310 | void DUFF::initializeBends( int nBends, Bend** bendArr | |
|---|---|---|
| 1310 | } | |
| 1311 | ||
| 1312 | gBend = new GhostBend( *the_atoms[a], | |
| 1313 | < | *the_atoms[b] ); |
| 1313 | > | *the_atoms[b]); |
| 1314 | > | |
| 1315 | gBend->setConstants( currentBendType->k1, | |
| 1316 | currentBendType->k2, | |
| 1317 | currentBendType->k3, | |
| # | Line 1326 | Line 1327 | void DUFF::initializeBends( int nBends, Bend** bendArr | |
| 1327 | currentBendType->k3, | |
| 1328 | currentBendType->t0 ); | |
| 1329 | bendArray[i] = qBend; | |
| 1330 | < | } |
| 1330 | > | } |
| 1331 | } | |
| 1332 | } | |
| 1333 | } | |
| # | Line 1610 | Line 1611 | int DUFF_NS::parseBond( char *lineBuffer, int lineNum, | |
| 1611 | } | |
| 1612 | ||
| 1613 | info.d0 = atof( the_token ); | |
| 1614 | + | |
| 1615 | + | info.k0=0.0; |
| 1616 | } | |
| 1617 | else if( !strcmp( bondType, "harmonic" ) ){ | |
| 1618 | info.type = HARMONIC_BOND; | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |