Gavin Melaugh wrote:
------------------------------------------------------------------------
Subject:
h-bonds constraints
From:
Gavin Melaugh <gmelaug...@qub.ac.uk>
Date:
Mon, 19 Dec 2011 10:20:40 +0000
To:
Discussion list for GROMACS users <gmx-users@gromacs.org>
To:
Discussion list for GROMACS users <gmx-users@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
--
========================================
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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