[gmx-users] Re:Building Topology of a Drug (using the ff of your choice)
zhongqiao_hu at nus.edu.sg
Sat Feb 17 05:01:34 CET 2007
> 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
That is very good. Could you send it to me or put it online so that
every one can download it?
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