Re: OPC Water Model

From: Peter Freddolino (petefred_at_umich.edu)
Date: Mon Jun 24 2019 - 07:18:10 CDT

Off the top of my head, it seems like this *should* work as long as you
also have rigidbonds set to 'all'. But I don't recall whether the rigid
water code path will properly harvest the geometry from an amber prmtop
file, so you ought to run dynamics for a bit and then confirm that the
proper geometry is being maintained, and then as long as it is, do some
basic testing (eg, density of a pure water box in NPT simulation) to make
sure that you match the values from the paper. Note that the geometry *will
not* be constrained during minimization, so you actually need to run a few
steps of dynamics to make sure that it is working.
Best,
Peter

On Mon, Jun 24, 2019 at 6:54 AM eee ffff <elinovemail_at_abv.bg> wrote:

> Dear NAMD Experts,
>
> I would like to use the OPC water model in namd. For this purpose, I
> selected the option waterModel tip4 and a prmtop/parm7 file with the OPC
> water parameters. Is this the right approach?
>

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