[gmx-users] Post processing REMD simulation

[David van der Spoel]

Den 2020-04-12 kl. 05:40, skrev Mohammad Madani:
> Dear all,
> Hi.
> I have problems about the analysis of the REMD simulation. I run the remd
> for folding the protein.
> 
> I have 191 replicas, the temperature range is 300K to 500K. I ran the
> simulation 16 ns for each replica. and the exchange rate is between
> 0.3-0.4.
> Now, I have one trr file and one log file for each replica in its
> temperature.
> I do not how can analysis these outputs.
> 
> Could you please help me with this?

What would you like to analyze?

You will have to write a couple of scripts to plot potential energy as a 
function of T for instance.
> 
> Many thanks.
> 
> Mohammad
> 


-- 
David van der Spoel, Ph.D.,
Professor of Biology
Uppsala University.
http://virtualchemistry.org