Dear all, I am sorry for poorly describing my problem about the freezing group size. Here I am giving my question very briefly, can anybody help me please?
I would like to know the relation between the size of freezing group and the temperature coupling. when I separate the temperature coupling for freezing and non freezing groups the initial temperature for whole system is showing me zero in the log file, and the non-freezing group is just vibrating not at all moving during the course of simulation. This is true only when I am using large freezing group (freezing group has 26540 atoms and non-freezing group has around 9000 atoms). However if I use small freezing group (freezing group has 7340 atoms and non-freezing group has around 25840 atoms) I am getting log file with initial temperature as 300K, and the non-freezing group is moving well and the diffusion coefficient of solvent is matching with its corresponding value in the bulk (with out freezing). I hope somebody understand my problem now!!! thanks very much. Thanks in advance Srinivas. -- ********************************************* J. Srinivasa Rao Post-doctoral Research Associate Computational Biophysics Group Department of Physics Drexel University 3141 Chestnut St Philadelphia, PA 19104 Ph: Off: 215-895-1989 Mob: 704-706-4191 Web:http://jsrao.web.officelive.com/default.aspx **********************************************
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