Re: [AMBER] Resp fiiting method and theory

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Tue, 16 Jul 2013 18:11:26 +0200

Dear Carlos T. Nieto,

I would start by:
http://ambermd.org/doc6/html/AMBER-sh-19.4.html#sh-19.4

then see: http://q4md-forcefieldtools.org/RED/reference.php
read:
  W.D. Cornell, P. Cieplak, C.I. Bayly & P.A. Kollman J. Am. Chem.
Soc. 1993, 115, 9620-9631. [Abstract]
  C.I. Bayly, P. Cieplak, W.D. Cornell & P.A. Kollman J. Phys. Chem.
1993, 97, 10269-10280, [Abstract]
  P. Cieplak, W.D. Cornell, C.I. Bayly & P.A. Kollman J. Comput. Chem.
1995, 16, 1357-1377. [Abstract]

Finally you might be interested in:
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2918240/

regards, Francois


> The question of quantum theory used and resp fitting method have been
> asked previously in the forum.
>
> Im planning to obtain parameters to a series of organic molecules (no
> metal atoms) through antechamber.
>
> Ive read several considerations about basis set dependence of the mep map
> obtained, but i dont find clear the idea regarding to quantum theories,
> specially MP2, DFT and HF.
>
> Ill apreciate if anyone could share their opinions about the use of this
> theories and if there is some papers that mention some comparative study.



_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jul 16 2013 - 09:30:03 PDT
Custom Search