On 18/11/2010 3:28 AM, Nimesh Jain wrote:
Hi,
I am doing Replica Exchange (RE) simulations with 8 replicas 10 degree
apart. My system has implicit solvent and there is only one molecule
in the system (around 270 atoms). I am using Nose-Hover thermostat and
tabulated potentials.
When I do simulations with exchange frequency of 1 ns, the system
blows up and the temperature goes to a few 10,000K. When I remove RE,
the temperature fluctuations are +/- 20 degrees and they increase with
time.
Does anyone know what the problem is ? Let me know if you need any
other info about the system I am simulating.
If one of your simulations is not stable on its own, then you've not
equilibrated under your thermostat properly. What was your preparation
protocol and final .mdp?
Mark
--
gmx-users mailing list [email protected]
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 [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
