[gmx-users] Adding hydrogen

[Justin Lemkul]

On 9/28/13 9:41 PM, Abu Naser wrote:
>
> Hi all users,
> Is it possible to add hydrogens to some of the selected atoms in the system using pdb2gmx?

pdb2gmx is a rather complex way to do it.  g_protonate is the tool for adding 
hydrogens to a configuration, but note it can only handle PDB files at the moment.

-Justin

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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
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Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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