AMBER Archive (2009)

Subject: Re: [AMBER] crystal waters

From: Carmen Domene (
Date: Mon Jan 12 2009 - 14:32:28 CST


yes, the water molecules only have the Oxygen atoms.



On Mon, 12 Jan 2009, wrote:

> Hi Carmen,
> not sure if that might be the cause, but does your input pdb contain water
> hydrogens? Does your output look better when you delete them and have leap
> re-add them to your system? I would normally expect X-ray crystal waters
> to only have the oxygen position resolved, but I dont know where your pdb
> comes from...
> Regards,
> Thomas

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