Re: Is two colvars file output possible during single simulation (ABF/2.7b)

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Fri Feb 19 2010 - 18:44:21 CST

Hi Branko, I failed to parse the following: "the (for example) both needed
(defined)".

What do you also mean by "colvars output"?

If you mean output the values of multiple variables, sure, it's always
possible to output the values and other parameters of colvars not involved
in ABF or other methods.

If you mean having two PMFs for the price of one, please do keep in mind
that running a ABF calculation during the same MD simulation as another ABF
simulation won't work. Once the system is driven out of equilibrium by one
instance of ABF, the other one will measure incorrect forces. Before you
ask, this holds for every free energy calculation method that's not straight
equilibrium MD.

Giacomo

---- ----
Giacomo Fiorin
  ICMS - Institute for Computational Molecular Science
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On Fri, Feb 19, 2010 at 8:51 AM, Branko <bdrakuli_at_chem.bg.ac.yu> wrote:

> Hi Jerome,
>
> Please let me know is possible to obtain two colvars output: one for the
> single collective variable, and the other for the (for example) both needed
> (defined). It is "economic" to collect data in this way for the longer
> simulations. If possible, are two colvar inpput definition files should be
> defined or this could be solved in some other way. Thank a lot.
>
> Sincerely
>
> Branko
>
>

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