[gmx-users] REMD - low temperature ranges
tomek.wlodarski at gmail.com
Fri Apr 27 17:06:56 CEST 2012
Thanks for reply.
The problem is that I have never found in the papers reasoning behind the
the lower than 300K temperatures.
Moreover, authors were interested in properties in 300K or above.
I was wondering if this is not based on experience that REMD implemented in
gromacs works better when you also include lower temperature.?
On Fri, Apr 27, 2012 at 3:40 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:
> On 27/04/2012 10:59 PM, Tomek Wlodarski wrote:
>> I have notice that quite often people in REMD simulation use replicas in
>> lower than 300K temp.
>> Using for example temperature ranges from 250 to 450K
>> I am wondering what is the purpose of those replicas.
>> I have limited computational resources and I am wondering if for studing
>> 175 aa protein is better to start from 250K and up to 350 K or choose from
>> 300-400K (just an example)
> Depends on the temperature(s) at which you wish to make observations.
> Sampling is normally enhanced at higher temperatures, so unless you want
> the ensemble at some low temperatures, it is normal to start at your lowest
> observation temperature.
> Of course, you could always read the reasoning provided by the authors in
> their paper, or email them for clarification...
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