Re: Molecular Dynamics or Langevin Dynamics

From: Marc Q. Ma (qma_at_oak.njit.edu)
Date: Wed Apr 27 2005 - 12:39:29 CDT

Thanks, G., for your note. It is only true if you simulate your system
"long enough". An integration scheme does not guarantee simulating the
right ensemble, it is only providing a basis to achieve the goal.

Marc
On Apr 27, 2005, at 11:59 AM, Giovanni Bellesia wrote:

>
>
> Marc Q. Ma wrote:
>
>> you should name it constant temperature molecular dynamics, or
>> molecular dynamics simulations of canonical ensemble, or MD of
>> isothermal ensemble.
>>
>> Marc
>> On Apr 26, 2005, at 12:21 PM, sabri bora erdemli wrote:
>>
>>> Hi all;
>>> I am using NAMD for simulating protein complexes. In my simulation
>>> , I am using Langein Dynamics, which is already implemented in
>>> NAMD,in order to keep Temperature constant. When I would like to
>>> name my work, which of the following should I use, Langevin Dynamics
>>> or Molecular Dynamics?? Let me phrase in anoher way, Am I doing
>>> Molecular Dynamics or Langevin Dynamics? thanks in advance...
>>> Sabri Bora Erdemli
>>> Research and Teaching Asistant
>>> KOC UNIVERSITY
>>> Computational Sciences and Engineering
>>> Koc Universitesi pk.218 34550
>>> sariyer/Istanbul TURKEY
>>> tel no: 902123381736
>>> URL : home.ku.edu.tr/~serdemli
>>
>>
>>
> A short one just to remind that constant temperature (isothermal) MD
> does not necessarily mean that you're sampling in the canonical
> ensemble.
>
> G.
>

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