Re: Restarting ABF

From: Jerome Henin (jhenin_at_cmm.chem.upenn.edu)
Date: Thu Aug 13 2009 - 11:39:00 CDT

Hi Branko,

As with any colvars simulation, restarting is done using the
colvarsInput keyword, followed by the name of the colvars state file
for the previous run. The following is then written to standard output
at the end of the colvars startup:

colvars: Restarting from file "r34-abf00.colvars.state".
colvars: Restarting collective variable "ra" from value: 1.80515
colvars: Restarting collective variable "r310" from value: 4.16205
colvars: Restarting collective variable "ro" from value: 4.24923
colvars: Restarting ABF bias "abf1".
colvars: ----------------------------------------------------------------------
colvars: Collective variables module initialized.
colvars: ----------------------------------------------------------------------

Best,
Jerome

On Thu, Aug 13, 2009 at 12:05 PM, Branko<bdrakuli_at_chem.bg.ac.yu> wrote:
> Hi to all,
>
> Is there any way to continue with abf calculation (of any type) after
>  restarting of MD (which is trivial). On the other words, can output from
> previous  ABF calculation can be in some way added to continuation of same
> MD simulation.
> Every advise is highly appreciated.
>
> Branko
>
>

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