[gmx-users] Re: Gromacs 3.3.1 with acpypi

[Alan]

> Is there any problem for using the current version of acpypi for
> preparing topologies for using the version 3.3.1 of gromacs?.
> Best regards.
> Lucio.
>
>
At first no, specially if you're using the appropriate ffamber, since it's
not recommended to use acpypi, which generates GAFF or AMBER forcefields,
with different forcefields than AMBER.
Although acpypi can generate putative oplsaa parameters, this is really
experimental.

And be aware that it seems that there are issues with am1bcc charges method
implemented in mopac for antechamber.

My suggestion is to use RED to get the charges and then use acpypi to get
the topologies.

Cheers,

Alan
-- 
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
>>http://www.bio.cam.ac.uk/~awd28<<
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