[gmx-users] REMD run showing temperature range more than the equilibrated.
mark.j.abraham at gmail.com
Fri Jun 7 16:57:17 CEST 2013
On Tue, Jun 4, 2013 at 12:51 PM, suhani nagpal <suhani.nagpal at gmail.com>wrote:
> Hi all !
> well, I'm working on REMD with 96 replicas, with temperature range 280K to
> The NVT equilibration works well and graphs plotted show almost the
> required temperature after equilibration.
> Then, after 3 ns of remd run , the edr -> xvg files show initial
> temperature atleast 40 -50 units up , and then gradually reduces to it's
> for example
> replica 0 has 280 temperature , for initial 40 ps, it shows temperature up
> till 335K an then, decline.
Sounds like you're re-generating velocities, or mismatching input files.
> and around 21st to 22nd replica, the exchange probability is varying a lot
> from 20% to 60%.
> so, my queries are
> how to resolve this temperature issue and why is the exchange probability
> so abrupt at 21-22 replica ?
Can't say. Might even be real!
More information about the gromacs.org_gmx-users