if {[catch {package require topotools 1.1} ver]} { vmdcon -error "$ver. This script requires at least TopoTools v1.1. Exiting..." quit } if {[catch {package require pbctools 2.3} ver]} { vmdcon -error "$ver. This script requires at least pbctools v2.3. Exiting..." quit } set solute [mol new leftside.pdb] set solvent [mol new rightside.pdb] set combined [::TopoTools::mergemols [list $solute $solvent]] set all [atomselect top "all"] $all writepdb combined.pdb topo writelammpsdata data.composite atomic