Re: AMBER: About RESP Calculation

From: Ilyas Yildirim <yildirim.pas.rochester.edu>
Date: Fri, 19 Mar 2004 14:50:13 -0500 (EST)

Dear Mr. Case,
We got the AMBER 7 a couple of months ago to our group, and I read the
document 0README which is under the resp directory. (Specifically
/amber7/src/resp) It was described in Mr. Caldwell's email which is part
of this 0README file. I am trying to recalculate the Cornell et al.95
results, but as far as I understood, it is not possible because of the
orientation problem of the molecule at interest.
Best, 

-- 
  Ilyas Yildirim
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On Fri, 19 Mar 2004, David A. Case wrote:
> 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
>
>
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Received on Fri Mar 19 2004 - 20:53:01 PST
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