Re: RE: about topology generation

From: Sting (stg1979_at_emails.bjut.edu.cn)
Date: Tue Dec 05 2006 - 01:03:56 CST

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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