[gmx-users] [Fwd: h-bonds constraints]

[Justin A. Lemkul]

Gavin Melaugh wrote:
> 
> ------------------------------------------------------------------------
> 
> Subject:
> h-bonds constraints
> From:
> Gavin Melaugh <gmelaugh01 at qub.ac.uk>
> Date:
> Mon, 19 Dec 2011 10:20:40 +0000
> To:
> Discussion list for GROMACS users <gmx-users at gromacs.org>
> 
> To:
> Discussion list for GROMACS users <gmx-users at gromacs.org>
> 
> 
> Hi
> 
> I want to run an NPT simulation with all h-bonds constrained. How does
> grompp identify the Hydrogen atoms given that forcefield labels like HA,
> HC, HE are used. Is it the mass?
> 

The atom name designates whether or not it's a hydrogen.  See the 
count_hydrogens routine in topshake.c.

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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