Re: Re: [gmx-users] Can I set only a part of a molecule into

[Hongwei Tan]

Dear Jinming:
     We optimized the whole system including ice and protein again with conjugated gradient method to a lower force,and set the include option in the mdp file to FLEXIBLE to move the constraints. The problem seems to be solved. 




-----原始邮件-----
发件人:gmx-users-request at gromacs.org
发送时间:2005-12-01 14:32:24
收件人:gmx-users at gromacs.org
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主题:gmx-users Digest, Vol 20, Issue 2


Date: Mon, 31 Jan 2005 14:35:36 +0800
From: "jinming" <fit_tone at 163.com>
Subject: Re: Re: [gmx-users] Can I set only a part of a molecule into
 freeze group?
If you move the constraits, I think the problem will be solved,but i am a bit worried about the structure of ice crystal is still kept well as the MD simulation proceeds.If it is ok, would you please tell me the result. I am rather interesting in it. 

  ----- Original Message ----- 

  From: Hongwei Tan 

  To: gmx-users at gromacs.org 

  Sent: Thursday, December 01, 2005 9:53 AM

  Subject: Re: Re: [gmx-users] Can I set only a part of a molecule into freeze group?





  Thank you.



  If I move the constraints on the ice during the simulation, do you think the problem could be solved? Or there is better method to handle such situation?      











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