VMD-L Mailing List

From: Manoj Dhiman (manoj1733_at_gmail.com)
Date: Fri Feb 23 2018 - 03:34:16 CST

Dear users,

     I am trying to solvate a molecule by following axel's tutorial
https://sites.google.com/site/akohlmey/software/topotools/topotools-tutorial---various-tips-tricks.
The strange thing is that molinfo command transfers the information as it
is to the top molecule, without changing the atom type integer to a new
value. In detail, the solute molecule with atom, different from oxygen and
hydrogen, has atom type integer equal to 1 in its pdb and psf file and the
water molecule has 1 and 2 for O and H, after merging though the total
number of atoms, angles, bonds and dihedral are correct but atom types are
only 1 and 2, rather than 1 2 and 3. HELP!!! 

-- 
*Regards:*
*Manoj Dhiman*