Re: how do I restart umbrella sampling calculations?

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
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.

Giacomo

On Tue, Jan 24, 2017 at 3:39 PM, Olya Kravchenko <ovkrav_at_gmail.com> 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
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Institute for Computational Molecular Science (ICMS)
College of Science and Technology, Temple University
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*"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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