On Mon, Apr 17, 2006, Sergey Krishtal wrote:
>
> Could you advise me please what to do in the following situation: I`m going
> to simulate CH2-group as a single site. I specified this group as C2. When I
> try to save prmtop and inpcrd files I get the following message: "Could not
> found type C2". However, leaprc.ff03 adds C2-type with sp3 hybridization.
>
We would need more details to know exactly what happened. But note that ff03
is an *all-atom* force field. Just because an atom is named "C2" does not
mean that you can use it to replace a CH2 group.
If you want a united atom force field, there is a new one in Amber 9, called
ff03ua.
...good luck....dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Tue Apr 18 2006 - 03:02:42 PDT
