Dear all LAMMPS & VMD experts/users,
I would like to create new topologies for polymers -- I am familiar with topotools and use it regularly to create several polymer chains. Now I would like to create polymer chains such that the copy of my initial polymer chain is not only translated but also tilted (say one 35 degrees, another 90 etc.). Is there possibly a way to do this? I'd be pleased even if there was a way to generate the coordinates in .xyz format, which I could easily convert into lammps format.
Thank you very much for your time and attention!
With best wishes,
Anna
Dear all LAMMPS & VMD experts/users,
I would like to create new topologies for polymers -- I am familiar with
topotools and use it regularly to create several polymer chains. Now I
would like to create polymer chains such that the copy of my initial
polymer chain is not only translated but also tilted (say one 35
degrees, another 90 etc.). Is there possibly a way to do this? I'd be
yes. this can be done internally with VMD scripting.
you can create an atom selection for a given copy of
a chain and then apply the "move" command.
http://www.ks.uiuc.edu/Research/vmd/current/ug/node120.html#6477
now all that is left is to construct the 4x4 transformation matrix,
but that should be easy to find in a text book or on the web.
cheers,
axel.
Dear Dr Axel,
Thank you so very much for the valuable suggestion, I was able to do what I wanted! Thank you!
With best wishes,
Anna