--- trunk/OOPSE/libmdtools/SimInfo.cpp 2003/07/31 19:59:34 660 +++ trunk/OOPSE/libmdtools/SimInfo.cpp 2003/08/07 00:47:33 669 @@ -302,6 +302,8 @@ void SimInfo::calcBoxL( void ){ dsq = dx*dx + dy*dy + dz*dz; boxL[2] = sqrt( dsq ); if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2]; + + checkCutOffs(); } @@ -468,11 +470,13 @@ void SimInfo::checkCutOffs( void ){ int cutChanged = 0; + + if( boxIsInit ){ //we need to check cutOffs against the box - - if( maxCutoff > rCut ){ + + if(( maxCutoff > rCut )&&(usePBC)){ if( rCut < origRcut ){ rCut = origRcut; if (rCut > maxCutoff) rCut = maxCutoff; @@ -501,7 +505,7 @@ void SimInfo::checkCutOffs( void ){ } - if (rCut > maxCutoff) { + if ((rCut > maxCutoff)&&(usePBC)) { sprintf( painCave.errMsg, "New Box size is setting the long range cutoff radius " "to %lf\n",