Tutorial-l Mailing List
From: Timothy Isgro (timisgro_at_ks.uiuc.edu)
Date: Mon Aug 21 2006 - 19:09:20 CDT
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Hi Won-Young,
Paratool will help you set up quantum calculations for
parameterization (you need the program Gaussian to do the
calculations; support for the program GAMESS will come in future
versions). I have listed the Paratool website and user's guide below.
http://www.ks.uiuc.edu/Research/vmd/plugins/paratool/
http://www.ks.uiuc.edu/Research/vmd/plugins/paratool/usersguide.html
Hope that helps,
Tim
On Aug 14, 2006, at 11:17 AM, Won-Young Ahn wrote:
> Hi!
>
>
>
> I am trying to generate a psf file from a pdb file that contains a
> polymer chain structure.
>
> I tried to make the whole chain as one because it is not a protein.
>
>
>
> But, the autopsf generator created an error that says “Autopsf has
> detected 1 unparametrized components.”
>
> How may I parametrize the unknown components using Paratool?
>
>
>
> Thanks,
>
>
>
> Won-Young
>
>
>
>
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