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.
>From: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] On Behalf
>Sent: Monday, December 04, 2006 10:18 PM
>Subject: namd-l: about topology generation
> 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!
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