AMBER Archive (2008)

Subject: Re: AMBER: FAD RESP charges and parameters

From: Cenk \(Jenk\) Andac (cenk_andac_at_yahoo.com)
Date: Tue Dec 30 2008 - 06:28:41 CST

Dear Francois,
   
  Thank you for replying.
   
  I am currently working on developing RESP charges and FF parameters for a substrate and inhibitor of an enzyme in complex with FAD and NADPH. Developing RESP charges and FF parameters for AD and NADPH will take more of my time. Thus, I will appreciate it if you generously provide me with FAD and NADPH RESP charges and their FF parameters. If NADPH parameters are not available in REDDB, then I'll start thinking about using RESP charges and FF parameters for NADPH posted on the AMBER website.

  Oh by the whay! How should I cite your RESP charges and FF parameters ?
   
  Thank you in advance.
   
  Cheers,
   
  Jenk.
  
FyD <fyd_at_q4md-forcefieldtools.org> wrote:
  Dear Jenk,

> I was wondering if RESP charges and parameters for FAD only (but
> not FADH or FADH2) has been posted somewhere in AMBER parameters
> database? or do i need to generate my own RESP charges and
> parameters for FAD?

http://en.wikipedia.org/wiki/FAD

We can provide you FXD(H)(P); X = DNA & RNA nucleosides

Not yet available in R.E.DD.B.
Data for either the Duan et al. FF (ff03) or for the Cornell et al. FF
(parm94 -> parm99)

Just tell me what you need.

regards, Francois

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