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.
Thanks!
Swapna
On 7/6/07, Mark Abraham <[EMAIL PROTECTED]> 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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