Subject: question about MD in Xplor

From: Mao Xiang <[email-masked]>
Date: Thu, 08 Mar 2001 11:55:33 +0800

Dear All:
    I met a problem when runing MD in Xplor. I used the following input
in the MD section, but the protein was blew like a balloon. I wonder
what wrong with it. Thanks in advance. 

------------------

vector do (fbeta=100) (all)
dynamics verlet 
 nstep=50000
 timestep=0.001
  iasvel=maxwell
 firsttemperature=300
 nprint=25
 tcoupling=true
 tbath=300
trajectory=dynamic.dcd  nsavc=500 end
-----------------------------------

Regards,
mao
  ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|  Xiang Mao                                                     |
|  Lab of Molecular Regulation for Microbial Secondary Metabolism |
|  Shanghai institute of Plant Physiology, Academia Sinica        |
|  300 Fenglin Road, Shanghai, China, 200032                      |
|  Tel: +86-21-64042090-4791                                      |
|  Fax: +86-21-64042385                                           |
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