Re: how do I restart umbrella sampling calculations?

From: Giacomo Fiorin (
Date: Tue Jan 24 2017 - 14:50:41 CST

Hello Olga, all of the above mentioned methods are provided by the same
code (Colvars). The restart file is the same in all cases: you should only
keep the colvars.state file (i.e. the argument of the next colvarsInput)
synchronized with the .coor, .vel and .xsc files of NAMD.


On Tue, Jan 24, 2017 at 3:39 PM, Olya Kravchenko <> wrote:

> Hi all,
> I have to restart my umbrella sampling calculations that quit due to
> hardware failure. What are the restart keywords for the colvars to use in
> the configuration file? I found one for ABF (colvarsInput
> <inputname>.restart.colvars.stat), but I don't see anything in tutorials
> or on this list about restarting US. Will the same option work for umbrella
> sampling? Is there anything else to change in the restart files so that
> colvar gets updated?
> Does anyone have a sample restart file for US? (or ABF! I would appreciate
> that too for future reference.)
> Thanks in advance!
> Olga

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
Lab page:
*"As computer programmers we have a responsibility to make sure that we run
the computers instead of the computers running us."*  - Steve Oualline

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