# | 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 | > | *the_atoms[c] ); |
1315 | > | |
1316 | gBend->setConstants( currentBendType->k1, | |
1317 | currentBendType->k2, | |
1318 | currentBendType->k3, | |
# | Line 1326 | Line 1328 | void DUFF::initializeBends( int nBends, Bend** bendArr | |
1328 | currentBendType->k3, | |
1329 | currentBendType->t0 ); | |
1330 | bendArray[i] = qBend; | |
1331 | < | } |
1331 | > | } |
1332 | } | |
1333 | } | |
1334 | } | |
# | Line 1610 | Line 1612 | int DUFF_NS::parseBond( char *lineBuffer, int lineNum, | |
1612 | } | |
1613 | ||
1614 | info.d0 = atof( the_token ); | |
1615 | + | |
1616 | + | info.k0=0.0; |
1617 | } | |
1618 | else if( !strcmp( bondType, "harmonic" ) ){ | |
1619 | info.type = HARMONIC_BOND; |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |