[gmx-users] Increase temperature to 550K => simulation techniques ?

Mark Abraham Mark.Abraham at anu.edu.au
Wed Nov 11 22:29:24 CET 2009

Chih-Ying Lin wrote:
> Hi
> For running simulaion parameters, people normally not write the
> details in their papers.

That's not normally true - the point of a methods section in a paper is 
that an experienced practitioner in the field could reproduce the work. 
That is normally much less detailed than an .mdp file, however.

> high-temperature (up to 600 K) simulations of proteins in TIP3P......
> any other detailed suggestion about this ?

No, because you didn't take Justin's suggestion. We don't know what your 
objective is, so we're not going to provide advice (assuming we have 
any!). Any paper doing high-temperature MD should be defending that 
choice, and you can follow the references they cite.


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