From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Tue Dec 05 2006 - 13:07:43 CST
Just out of curiosity, what system are you doing this for?
On Dec 5, 2006, at 1:03 AM, Sting wrote:
> Dear JC Gumbart,
> I want to perform a SMD to pull the B12 through a channel. I
> try to generate a gromacs topology using the web
> server"davapc1.bioch.dundee.ac.uk/cgi-bin/prodrg/" and hope to
> convert it to charmm format, but it can't handle the metal Co.
> DO you have any suggestion?
> Thank you a lot!
>
> ====
>
>> For what purpose do you need this? I think there are some Amber
>> and Gromacs
>> parameters out there, but no Charmm that I know of. It's
>> certainly a very
>> difficult molecule and there may be no appropriate template in Charmm
>> already I'm afraid.
>>
>>
>> -----Original Message-----
>> From: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu]
>> On Behalf
>> Of Sting
>> Sent: Monday, December 04, 2006 10:18 PM
>> To: namd-l
>> Subject: namd-l: about topology generation
>>
>> Dear all,
>>
>> I want to build the topology of vatamin B12, and I have the
>> topology-tutorial, but I can't find a appropriate template.
>>
>> Does anyone have the similar experience ?
>> Any suggestion will be appreciated.
>>
>> Thank you in advance!
>>
>> Sting
>> stg1979_at_emails.bjut.edu.cn
>> 2006-12-10
>
> = = = = = = = = = = = = = = = = = = = =
>
> Sting
> stg1979_at_emails.bjut.edu.cn
> 2006-12-05
>
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