Re: Molecular Dynamics or Langevin Dynamics

From: Giovanni Bellesia (giovanni.bellesia_at_ucd.ie)
Date: Wed Apr 27 2005 - 10:59:27 CDT

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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