I'm running remd in NPT ensemble for a small peptide and all is ok if the
maximum temperature is below 510/520 kelvin. I use Nosé-Hoover termostat
and Parrinello-Rahman barostat. Ref T from 285 to 500K and ref P equals to
1bar. Gromacs version 4.5.5. Exchange trials every 5 ps.
If I try to add
you look at some data like temperature/pressure/box size/Epot as a
function of time and especially around some exchanges?
Your system is atomistic I presume.
On May 2, 2013, at 12:38 PM, Simone Conti simone...@gmail.com wrote:
I'm running remd in NPT ensemble for a small peptide and all is ok
Hi!
I'm also working on REMD in these days.
For temperature spacing you can use this web site:
http://folding.bmc.uu.se/remd/
In order to find the most probable structure, which should be the global
minimum, I think you can work with cluster analysis based on rmsd. Or it
can be also useful a
3 matches
Mail list logo