i have prepared my model of cnt and polymer using moltemplate.
but when i attempt to read the data file using vmd by the command
“topo readlammpsdata file.data full”
structure looks fine.
but when i used command
pbc wrap -compound res -all
CNT moves out from the polymer.
same problem happened when i run lammpstrj file in syntax
"dump cntpp all custom 1000 file.lammpstrj id mol type x y z ix iy iz
"
Help me sort-out the the issue.
thanks in advance
i have prepared my model of cnt and polymer using moltemplate.
but when i attempt to read the data file using vmd by the command
"topo readlammpsdata file.data full"structure looks fine.
but when i used command
pbc wrap -compound res -all
CNT moves out from the polymer.same problem happened when i run lammpstrj file in syntax
"dump cntpp all custom 1000 file.lammpstrj id mol type x y z ix iy iz
"
Help me sort-out the the issue.
a) there is no issue outside of you not understanding pbctools.
pbctools does what you are asking it to do.
b) this is a VMD/pbctools issue and thus off-topic here.
axel.