Hi Mark, 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.? best! tomek On Fri, Apr 27, 2012 at 3:40 PM, Mark Abraham <mark.abra...@anu.edu.au>wrote: > On 27/04/2012 10:59 PM, Tomek Wlodarski wrote: > >> Hi, >> >> 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... > > Mark > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<http://www.gromacs.org/Support/Mailing_Lists/Search>before > posting! > Please don't post (un)subscribe requests to the list. Use the www > interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read > http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> >
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