Dear Acci,
> Then I prepared prep file and frcmod file which contains DH(dummy atom). I
> can understand that I have to change bond parameter in frcmod file as
> following,
>
> -------frcmod file---------
> remark goes here
> MASS
> DU 0.000 0.000 ATTN, need revision
>
> BOND
> c2-DU 0.00 0.000 ATTN, need revision
>
> ANGLE
> c3-c2-DU 0.000 0.000 ATTN, need revision
> c2-DU-c2 0.000 0.000 ATTN, need revision
> c2-c2-DU 0.000 0.000 ATTN, need revision
> ha-c2-DU 0.000 0.000 ATTN, need revision
>
These have zero parameters. I dont think that these are useful parametes.
What kind of a dummy atom is this? Hydrogen type, Carbon type, etc? After
deciding on that, what do u want to do with this dummy atom? Creating a
dummy atom is very easy, but before going to creating a dummy atom part, u
have to know for what this dummy atom is going to be used.
I checked out your files, and there is a residue, BUT in it. First create
a BUT.lib file; then manipulate that residue by including a dummy atom and
create a new BUT_new.lib file. While adding a dummy atom, be sure that u
connect that dummy atom to the atoms u are interested.
--
Ilyas Yildirim
---------------------------------------------------------------
- Department of Chemisty - -
- University of Rochester - -
- Hutchison Hall, # B10 - -
- Rochester, NY 14627-0216 - Ph.:(585) 275 67 66 (Office) -
- http://www.pas.rochester.edu/~yildirim/ -
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Received on Wed May 31 2006 - 06:07:05 PDT
