Re: running Multiple-replicas metadynamics

From: Giacomo Fiorin (
Date: Fri May 16 2014 - 14:00:41 CDT

Hello Osvalds, if you have already a working configuration file for a
single replica metadynamics simulation, all you need to do is to make N
copies of that configuration file, changing the replica ID on each. You
would then run each replica independently from the others. The reason why
it doesn't work for you is that maybe you're creating a single file with
all of the replicas in it?

One note, because this is namd-l and not lammps-users: although the syntax
of what you're doing is the same in NAMD and in LAMMPS, in NAMD there are
also available implementations of replica exchange and bias exchange
methods as Tcl code, i.e. with a different syntax that is available in NAMD


On Fri, May 16, 2014 at 2:01 PM, Osvalds Verners <> wrote:

> Dear Sirs,
> I would like to ask if there is any published sample for a colvars input
> file that could be used with LAMMPS for running Multiple-replicas
> metadynamics. The problem that I have come across is how to set up the
> multiple replica definitions, which gives me an error about name
> repetition if identical metadynamics instances except for the replica id
> are defined.
> Thank you,
> --
> Osvalds Verners
> Graduate Student
> Department of Mechanical and Nuclear Engineering
> Pennsylvania State University

This archive was generated by hypermail 2.1.6 : Thu Dec 31 2015 - 23:20:48 CST