Is it at all possible to get AMBER to output coordinates and
energies for just a segment of the protein molecule?
Carnal does this, see the group option for OUTPUT COORD. Something like
...
OUTPUT
COORD x1 GROUP g1;
...
More to the point, what if I want to consider, say, the dihedral
angle energies over a certain piece of the folding protein, and
ignore the rest?
Use Anal, defining the group(s) you want.
Can I ask sander to just write the energies for that piece out to
a file?
Only by changing the code :-)
Bill Ross
Received on Wed Sep 12 2001 - 17:07:32 PDT
