[gmx-users] orientational relaxation

[Daniel P. Luis J.]

thanks Mark and Tsjerk
i got it..!


--- On Mon, 4/11/11, Tsjerk Wassenaar <tsjerkw at gmail.com> wrote:

From: Tsjerk Wassenaar <tsjerkw at gmail.com>
Subject: Re: [gmx-users] orientational relaxation
To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
Date: Monday, April 11, 2011, 10:54 PM

Hi Daniel,
If you want to fix the com position, specify the molecule as comm-grps. If you really don't want movement of the com, and use pressure coupling, first put the molecule at the origin.
Hope it helps,
Tsjerk
On Apr 12, 2011 7:28 AM, "Mark Abraham" <Mark.Abraham at anu.edu.au> wrote:



  
    
  
  > yes , position restraints of molecules that only allow to orient.



    What's your question? Most tutorials will use position restraints at
    some stage. There's theory discussion in the manual.

    

    Mark

>
> regards.
>
> --- On Mon, 4/11/11, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
>>
>>
>> From:...


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