[gmx-users] the atomic charges in ligand

[Rui Li]

Dear Yang Ye,

Thank you.
I don't have AMBER software.Can I make topology only using Gaussian?

ÔÚÄúµÄÀ´ÐÅÖÐÔø¾­Ìáµ½:
>From: Yang Ye <leafyoung at yahoo.com>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: Re: [gmx-users] the atomic charges in ligand
>Date:Wed, 11 Jul 2007 17:24:55 +0800
>
>They use Gaussian primarily. A good example is AMBER, which is 
> considered as quite convenient.
> 
> http://amber.scripps.edu/antechamber/antechamber.html
> Check its Tutorial and Example section.
> 
> After obtaining topology in AMBER format, we use ambconv (available from 
> GROMACS' website) to convert to GROMACS' format.
> 
> Regards,
> Yang Ye
> 
> 
> On 7/11/2007 4:55 PM, Rui Li wrote:
> > Dear all,
> >
> > In some papers, authors often said that the atomic charges in ligand were
derived
> > from the electrostatic potential that was determined by QM calculation. Who
can
> > tell me the detail of this calculation?
> >
> > If I know the atomic charges, Can I use them in my top file?
> >
> > Any reply is appreciated
> >
> >
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