set fname *.pdb
mol new $fname autobonds yes waitfor all
……
set sel33 [ atomselect top "(name H and withinbonds 1 of name O)" ]
$sel33 set type A21
$sel33 set mass 1.0079
$sel33 set radius 1.1
$sel33 set charge 0.622
……
pbc set {20.9784 20.9784 20.9784 90.0 90.0 90.0 }
mol bondsrecalc top
topo retypebonds
topo guessangles
topo guessdihedrals
topo guessimpropers
topo writelammpsdata test.data full
但是发现在盒子边界的地方的原子的成键是不正确的： (, 下载次数 Times of downloads: 19)