VMD-L Mailing List

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Sat Apr 02 2011 - 15:36:21 CDT

Hi:
I am unable to use molefacture correctly to change the value of a
dihedral for the side chain of histidine, i.e. rotating the branch
with the imidazole ring by some 90 degrees. I would be grateful for
correcting my procedure with vmd 1.9beta1 starting from either a pdb
or psf/pdb.

(1) Load the molecule.
(2) Molefacture.
(3) select the residue HIS
(4) Pick the four atoms for the dihedral.
(5) Change the value of dihedral on the ruler.
(6) File > Apply change to parent.

whereby I find a molef_tmpfile_merge.xbgf where the dihedral is unchanged.

Alternatively to (6)

(7) Save .. pdb

again no change to the dihedral.

Sorry for posing such an uninteresting question.

thanks for advice
francesco pietra