[gmx-users] Building Topology of a Drug (using the ff of your choice)
ababakha at mccammon.ucsd.edu
Sat Feb 17 00:39:16 CET 2007
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!
Mitchell J Stanton-Cook wrote:
> 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
>> 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,
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