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

2011-12-20 Thread Justin A. Lemkul 



Gavin Melaugh wrote:




Subject:
h-bonds constraints
From:
Gavin Melaugh 
Date:
Mon, 19 Dec 2011 10:20:40 +
To:
Discussion list for GROMACS users 

To:
Discussion list for GROMACS users 


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

2011-12-20 Thread Gavin Melaugh 

--- Begin Message ---
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?

Many Thanks

Gavin

--- End Message ---
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