Can anyone suggest me, how to generate a data file with topology details (like bond,dihedral and impropers) from pdb file or xyz file.
Can anyone suggest me, how to generate a data file with topology details
(like bond,dihedral and impropers) from pdb file or xyz file.
you can use the topotools plugin in VMD to do this. it would probably
be easier to generate those data files from VMD directly using it
nanotube plugin. please note however, that there are some bugs in the
version of topotools shipped with the current 1.9.1 release of VMD
(which is over two years old), you better download a VMD alpha test
version and/or update topotools from here:
https://sites.google.com/site/akohlmey/software/topotools
axel.