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

[Arneh Babakhani]

Hi Mitch, thanks. 

I'd like to use the OPLSA ff, to compare with other simulations that 
I've run.  So I can use the PRODRG to build an initial, then look at the 
OPLSA ff to modify it, as you've suggested.  I was just wondering if 
there was a quick and easy way to do it, but I guess not!

Thanks,

Arneh

Mitchell J Stanton-Cook wrote:
> Hi,
>
>    You could use PRODRG to build an initial topology and then use the FF
> definition in you gromacs distribution to edit to suit.
>
> On the PRODRG website, there is a link to the top right had of the page
> if memory serves me correctly to a beta server that will generate
> topology files consistent with the 43a1 FF.
>
>
> Cheers Mitch
>
>
>
> On Thu, 2007-02-15 at 17:48 -0800, Arneh Babakhani wrote:
>   
>> Hi , I'd like to build a topology of a Drug.  I'm aware of the PRODRG 
>> website. 
>>
>> But if my understanding is correct, on this website, you can only build 
>> using one forcefield (GROMOS87). 
>>
>> How does one build a topology using a different force field (say for 
>> instance, oplsaa)?  Is there a simple way to do it,
>>
>> Thanks,
>>
>> Arneh
>>
>>
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