Hey :)
Here is an all Python solution to load a .gro file, including the box
vectors. It simply converts to PDB format and calls cmd.read_pdbstr...
It supports multimodel files. I'll probably add a mechanism to
identify chains from breaks, as the .gro format does not use chain
identifiers, and
To keep the original residue numbers from the gro file, you could also
temporarily store additional numbering in the segment identifier, and
after loading get it back from there:
_pdbline= ATOM %5i %-3s %3s%2s%4i +\
%8.3f%8.3f%8.3f%6.2f%6.2f %4s%2s \n
def pdbOut(atom,i=1):
On Thu, Aug 18, 2011 at 3:39 AM, Tsjerk Wassenaar tsje...@gmail.com wrote:
Hey :)
Here is an all Python solution to load a .gro file, including the box
vectors. It simply converts to PDB format and calls cmd.read_pdbstr...
It supports multimodel files. I'll probably add a mechanism to
Hi Michael,
Proteins are actually very easy, because of the fixed connectivity...
I'll post a few scripts soon to coarse grain a protein in Pymol, and
to fix/show the connectivity. I'll have to combine some things from
scriptlets here and there, though.
Cheers,
Tsjerk
On Thu, Aug 18, 2011 at
