Re: Some water molecules are missing in psf

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Fri Nov 03 2017 - 08:49:48 CDT

There is a limit in the PDB format on the residue number. You should see
that many water residue numbers are duplicated, by use of different segment
IDs.

Giacomo

On Thu, Nov 2, 2017 at 6:33 PM, Amali Guruge <amaligg2010_at_gmail.com> wrote:

> Dear All,
>
> I want to simulate a system which contains nearly 96000 water molecules
> and 700 PEG molecules. I modeled the system and I got top and parm files
> from ParaChem. When I tried go generate psf file, it generates a pdb with
> only 9999 water molecules. What could be the reason for this? Appreciate,
> if anyone can help me.
>
> Thank you.
>

-- 
Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD
http://goo.gl/Q3TBQU
https://github.com/giacomofiorin

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