On Mon, Apr 13, 2015 at 9:33 AM, anu chandra <anu80125.gmail.com> wrote:
> Dear Amber users,
>
> I am looking for force field parameters for Inositiol-1,4,5- triphosphate
> (IP3) to carried out MD simulations using Amber 11. From literature, I
> found that CHARMM36 force field provides the parameters for IP3. It will be
> of great help if somebody suggest me about the possibility/methodology of
> using these IP3 parameters in Amber MD engine?
>
In general, mixing these force fields is discouraged. You should either
use exclusively the CHARMM36 force field or the Amber force field. You
*should* be able to use antechamber to derive the force field parameters
and charges for this molecule (although the phosphates may complicate the
QM calculation due to their strongly negative charges). If you are having
trouble doing that and can't find satisfactory help by Googling your error
messages, then you can always ask about that here.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Apr 13 2015 - 07:00:06 PDT
