Re: Autoionize and topology

From: Josh Vermaas (
Date: Wed Apr 27 2016 - 08:11:15 CDT

Hi Dhiraj,

For the ions specifically, the topologies are identical between versions
27 and 36 of the force field (same residue and atomnames, atomtypes, and
charges). I don't remember if there are any changes in the parameters,
but I actually think the toppar_water_ions.str has the same information
as was present in CHARMM27.

-Josh Vermaas

On 04/26/2016 10:07 PM, Dhiraj Srivastava wrote:
> Hi
> I am trying to place ions in my psf file using autoionize. however
> I am not seeing a place where I can specify topology file. its taking
> charmm27 topology file as default. however rest of my structure was
> build using charmm36. I tried to look for command line options but can
> not find a way to specify topology file. does anyone know, how can I
> do that?
> thanks
> Dhiraj

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