diff --git a/patches/namd-2.8.diff b/patches/namd-2.8.diff index 4fabe2f25e358bd9d7075822f1b774eb47511ddc..5612e792043d1752d8b1812d935b2d05f18ae311 100644 --- a/patches/namd-2.8.diff +++ b/patches/namd-2.8.diff @@ -128,8 +128,8 @@ patch -u -l -b -F 5 --suffix=.preplumed "./src/ComputeMgr.C" << \EOF_EOF + positions[3*i+0]=coord.x; + positions[3*i+1]=coord.y; + positions[3*i+2]=coord.z; -+ masses[i]=Node::Object()->molecule->atommass(i); -+ charges[i]=Node::Object()->molecule->atommass(i); ++ masses[i]=Node::Object()->molecule->atommass(index[i]); ++ charges[i]=Node::Object()->molecule->atomcharge(index[i]); + }; + + if(spar->lattice.volume()>0.0){ @@ -141,7 +141,7 @@ patch -u -l -b -F 5 --suffix=.preplumed "./src/ComputeMgr.C" << \EOF_EOF + + for(int i=0;i<forces.size();i++) forces[i]=0.0; + -+ cmd("setMasses",&masses[0]); ++ cmd("setMasses",&masses[0]); cmd("setCharges",&charges[0]); + cmd("setPositions",&positions[0]); + cmd("setForces",&forces[0]); + diff --git a/patches/namd-2.9.diff b/patches/namd-2.9.diff index d4d242cac70af2c300ff7ff30e10716d0fed3b3c..73590a2ef9495acea6b6bfb8475c90a3b757370e 100644 --- a/patches/namd-2.9.diff +++ b/patches/namd-2.9.diff @@ -127,8 +127,8 @@ patch -u -l -b -F 5 --suffix=.preplumed "./src/ComputeMgr.C" << \EOF_EOF + positions[3*i+0]=coord.x; + positions[3*i+1]=coord.y; + positions[3*i+2]=coord.z; -+ masses[i]=Node::Object()->molecule->atommass(i); -+ charges[i]=Node::Object()->molecule->atommass(i); ++ masses[i]=Node::Object()->molecule->atommass(index[i]); ++ charges[i]=Node::Object()->molecule->atomcharge(index[i]); + }; + + if(spar->lattice.volume()>0.0){ @@ -140,7 +140,7 @@ patch -u -l -b -F 5 --suffix=.preplumed "./src/ComputeMgr.C" << \EOF_EOF + + for(int i=0;i<forces.size();i++) forces[i]=0.0; + -+ cmd("setMasses",&masses[0]); ++ cmd("setMasses",&masses[0]); cmd("setCharges",&charges[0]); + cmd("setPositions",&positions[0]); + cmd("setForces",&forces[0]); +