[gmx-users] HETATM records of crystallized water

SWAPNA swapna.lekkala at gmail.com
Fri Jul 6 14:20:12 CEST 2007

I am doing MD study on RNase A with the crystallised water included.
The pdb file that I have contains RNase A + 188 crystallised water molecules.
The last being the HETATM type GROMACS cannot parametrize them.

So, it would be great if you can suggest me a way by which I can
include these 188 crystallised water molecules and still do the MD
study on RNase A using GROMACS 3.2.


On 7/6/07, Mark Abraham <mark.abraham at anu.edu.au> wrote:
> > Hi,
> >
> > I am working with a pdb file that has 188 crystallised molecules.
> >
> > How can I include these water molecules?
> ...in what?
> You need to describe your task with specific details before we have a
> chance of helping you.
> Mark
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