[gmx-users] pressure based replica exchange
joao.henriques.32353 at gmail.com
Tue Dec 10 10:19:12 CET 2013
In theory you may use any parameter in the Hamiltonian, but I'm pretty sure
Gromacs' REMD applies parallel tempering for temperature only. I never
looked at the actual code, but I wouldn't be surprised if it didn't even
check for differences in pressure between replicas and that's why it
reports that the thermodynamic states are the same.
In any case, wait for the experts to answer, they know a lot more than me
On Tue, Dec 10, 2013 at 3:47 AM, Jianguo Li <ljggmx at yahoo.com.sg> wrote:
> Dear All,
> Is it possible to do pressure based replica exchange simulations in
> gromacs? Basically I want to do replica exchange simulations for my
> membrane system at different surface tensions. If I just set different
> pressures in the mpd file, then the mdrun will complain "systems are all
> the same, there is nothing to exchange". Is there any other parameters I
> need to set?
> Thanks a lot!
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