AMBER Archive (2008)

Subject: Re: AMBER: Help in radii

From: snoze pa (snoze.pa_at_gmail.com)
Date: Wed Jan 16 2008 - 11:45:20 CST

What is the actual radii of Fe shall i use? in amber archive i saw somebody
was suggesting 0.49

http://structbio.vanderbilt.edu/archives/amber-archive/2004/2749.php

while FyD notebook it is recommended to use larger one like 2.0 etc. The
program like vmd suggest 2.01 while in gammes it is 1.8 Which one is the
right one. thanks in advance

On Jan 16, 2008 11:08 AM, snoze pa <snoze.pa_at_gmail.com> wrote:

> Dear Users,
> I am getting following error message after running a small Gaussian
> calculation.
> *
> No NMR shielding tensors so no spin-rotation constants.
> Leave Link 601
> (Enter g03/l602.exe)
> Merz-Kollman atomic radii used.
> Atom Element Radius
> 1 16 1.75
> 2 6 1.50
> 3 6 1.50
> 4 8 1.40
> 5 8 1.40
> 6 7 1.50
> 7 1 1.20
> 8 1 1.20
> 9 1 1.20
> 10 6 1.50
> 11 1 1.20
> 12 1 1.20
> 13 1 1.20
> 14 26 0.00
> GetVDW: no radius for atom 14 atomic number 26.
> Error termination via Lnk1e in g03/l602.exe
> *
> How can I get the GetVDW for atomic no 14 in Gaussian. Do I need to
> mention it in the beginning of the input Gaussian file
> like Pop=(ReadRadii)! Any help. Thanks in advance
> s
>

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