AMBER Archive (2004)

Subject: Re: AMBER: About RESP Calculation

From: David A. Case (case_at_scripps.edu)
Date: Fri Mar 19 2004 - 10:14:29 CST

On Fri, Mar 19, 2004, Ilyas Yildirim wrote:
>
> 4. I tried to follow Cornell's paper to recalculate the results published
> in 1995. I read the RESP documents that are in the scripps website, and in
> those info files it is saying that in order the results to be compatible
> with Cornell et al. 95 force field,
> #P MP2/6-31G* pop=mk iop(6/33=2)
> needs to be used in the gaussian input file.

Can you point to the exact URL where this is? I am not doubting you, by
my Google search failed to find this... The first statement in the FAQ
entry on RESP states: "MP2 is not used for obtaining the electrostatic
potential to fit." We will try to scrub out or explain better any
contradictory statements, if we can find them.

...thanks in advance....dave case 

-- 

==================================================================
David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
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