Re: combining metadynamics simulations

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Fri Aug 26 2011 - 09:18:01 CDT

You can launch several simulations and share their hills via
multipleReplicas.

It is not possible though to put together two PMFs from independent
simulations, because they will have different offsets and it's hard to
stitch them together. It's a specific constraint in the algorithm.

It's probably difficult to describe in words, but you can take two PMFs at
very different times in a simulation of yours, and add them together or take
the average: you'll see that it looks nothing like what it's supposed to.

Giacomo

On Fri, Aug 26, 2011 at 9:40 AM, Giovanni Bellesia <
giovanni.bellesia_at_gmail.com> wrote:

> Hi all,
>
> is it possible to combine different independent metadynamics
> simulations exploring different regions of the
> "collective variable(s)" space. I know it can be done with ABF.
>
> Thanks
>
> Giovanni
>
>

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:24:21 CST