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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