Re: what is the charge of sulfur on thiol?

From: Branko (bdrakuli_at_chem.bg.ac.yu)
Date: Mon Aug 17 2009 - 03:41:18 CDT

Hi Yuhui,

Try to use MOPAC (http://openmopac.net/ - free) to optimize your
structures and derive all needed parameters. Btw. thiol should be
readily recognized by Gasteiger charges. For much more details see:
www.ks.uiuc.edu/Training/Tutorials/.../forcefield.../forcefield.pdf

Sincerely

Branko

He Yuhui wrote:
> Dear all,
>
> Right now, I am doing some simulation on thiol and nanopore systems.
> When generating the psf file, I've no idea the charge of sulfur on
> thiol. I searched it by google, but did not get useful results.
>
> Can anyone help me with it?
>
> Thanks and best wishes!
>
> Yuhui He
>
>
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