[gmx-users] Center of mass: distance restrain for groups

[Li, Hualin]

 I am sorry about the last post, I mean "I am not sure about the word "pull                umbrella", is this command used in free energy calculation to do the sampling ?  I am not doing the free energy calculation, should I change something in the mdp file to modify it please?

Thanks,
Hualin
________________________________________
From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] On Behalf Of Justin A. Lemkul [jalemkul at vt.edu]
Sent: Monday, September 26, 2011 12:05 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Center of mass: distance restrain for groups

Li, Hualin wrote:
> Dear GMX users,
>
>    How are you doing? I have a question about using distance restrain in GROMACS, have you ever use the distance restrain to between the protein and the center of mass of membrane. In gromacs, I can not find the option to choose the center of mass of specific groups like membrane.
>     Any ideas please? Thank you very much for your help.
>

Use the pull code.  Distance restraints cannot be applied between different
molecules.

-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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