[gmx-users] the atomic charges in ligand

[Yang Ye]

Antechamber is a free download.

On 7/13/2007 3:25 PM, Rui Li wrote:
> Dear Yang Ye,
>
> Thank you.
> I don't have AMBER software.Can I make topology only using Gaussian?
>
> 在您的来信中曾经提到:
>   
>> 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
>>>
>>>
>>> _______________________________________________
>>> gmx-users mailing list    gmx-users at gromacs.org
>>> http://www.gromacs.org/mailman/listinfo/gmx-users
>>> Please search the archive at http://www.gromacs.org/search before posting!
>>> Please don't post (un)subscribe requests to the list. Use the 
>>> www interface or send it to gmx-users-request at gromacs.org.
>>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>>>
>>>   
>>>       
>> _______________________________________________
>> gmx-users mailing list    gmx-users at gromacs.org
>> http://www.gromacs.org/mailman/listinfo/gmx-users
>> Please search the archive at http://www.gromacs.org/search before posting!
>> Please don't post (un)subscribe requests to the list. Use the 
>> www interface or send it to gmx-users-request at gromacs.org.
>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>>
>>     
>
>
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>
>