23 mar 2012 kl. 11.37 skrev Justin A. Lemkul: > > > francesco oteri wrote: >> I understand, >> I am planning to run REMD between 300 and 600 K, so I think it is better >> equlibrating in NVT ensemble because at high temperature water evaporates, >> is it? > > Another very real concern is the stability of the simulations under NPT. At > higher temperatures, the box itself may vary more widely and when the system > is exchanged, the algorithms can fail. This phenomenon has been reported by > a number of other users. With NVT, this does not happen. > > -Justin
Very true. The benefit from NPT is on the other hand that the replicas can be more distant in temperature space, so if it works then NPT is more efficient. Erik > > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > 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 ----------------------------------------------- Erik Marklund, PhD Dept. of Cell and Molecular Biology, Uppsala University. Husargatan 3, Box 596, 75124 Uppsala, Sweden phone: +46 18 471 6688 fax: +46 18 511 755 er...@xray.bmc.uu.se http://www2.icm.uu.se/molbio/elflab/index.html
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