Re: multiple replicas metadynamics

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Sun Jan 08 2017 - 17:37:21 CST

Hi Mihaela, this is a bug fixed a while ago.

Please update to the latest NAMD.

Giacomo

On Fri, Jan 6, 2017 at 9:24 PM, Mihaela Drenscko <quo.physics_at_gmail.com>
wrote:

> Hi,
>
> When I run namd with multiple replicas metadynamics, I don't get files
> outputwq.colvars.name.replicaID.state and outputwq.colvars.name.replicaId.hills,
> where outputwq is the name of each outputName. Instead, the paths of these
> file are written in a file called metadynamics1.outputwq.files, text:
> /.colvars.metadynamics1.1.state
> /.colvars.metadynamics1.1.hills
> These files should read outputwq.metadynamics1.1.state and
> outputwq.metadynamics1.1.hills, according to:
>
> http://www.ks.uiuc.edu/Research/namd/cvs/ug/node58.html#sec:
> colvarbias_meta
>
> So these files can't be read by other replicas and pmfs can't be combine
> into one. All i get are partila pmf, from each replica.
>
> Any suggestions, what is wrong? Why .state and .hills files are not
> written with outputName prefixes, without the need foe their paths to be
> written in afile?
>
> Thank you,
> Mihaela
>

-- 
Giacomo Fiorin
Associate Professor of Research
Institute for Computational Molecular Science (ICMS)
College of Science and Technology, Temple University
1925 North 12th Street (035-07), Room 704D
Philadelphia, PA 19122-1801
Phone: +1-215-204-4213 <(215)%20204-4213>
Scholar: http://goo.gl/Q3TBQU
Personal: http://giacomofiorin.github.io/
Lab page: https://icms.cst.temple.edu/members.html
*"As computer programmers we have a responsibility to make sure that we run
the computers instead of the computers running us."*  - Steve Oualline

This archive was generated by hypermail 2.1.6 : Sun Dec 31 2017 - 23:20:57 CST