[gmx-users] Re:Building Topology of a Drug (using the ff of your choice)

[Yang Ye]

On 2/17/2007 12:01 PM, Hu Zhongqiao wrote:
>  
>
> Arneh,
>
>   
>> How does one build a topology using a different force field (say for 
>> instance, oplsaa)?  Is there a simple way to do it,
>>     
>
> I think OpenEye (or someone else, I forget whom) has some sort of
> automatic parameterization tool for OPLS that automatically generates
> parameters. Of course, this is not the same as a topology.
>
> Another option is using the Antechamber package. If you have AMBER, I
> have a conversion script you can use that will convert Antechamber's
> AMBER topologies and coordinates into GROMACS topologies and
> coordinates. This is pretty much a fully automatic process, so it is
> fairly painless.
>
> David
>
>
>
>
> Hi, David,
>
> That is very good. Could you send it to me or put it online so that
> every one can download it?
>
> Zhongqiao
>   
Antechamber has its own website. Please use Google and there is a 
accompanying tutorial, too.
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