Re: GBIS and ABF

From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Thu Mar 24 2011 - 05:39:52 CDT

Hi Branko,

The source of your problem is combining IMD and colvars - they are not
compatible. I need to look at why there is a segfault, though.

cheers,
Jerome

On 23 March 2011 18:47, Branko <bdrakuli_at_chem.bg.ac.rs> wrote:
> Jerome,
>
> Thanks for explanation to Bjoern, please let me know if possible, do you
> have some idea, why my simulations including GBIS and ABF crashes every time
> as described in previous mails (see bellow), namd and abf config. are
> attached. every combination that do not include ABF works fine.
>
> Thank you very much in advance
>
> Branko
>
> On 3/23/2011 6:10 PM, Jérôme Hénin wrote:
>
> On 3/23/2011 12:56 PM, Bjoern Olausson wrote:
>
> By the way:
> Is it possible to pass arguments (variables) from the namd config to the
> colvars config. Lets say I define "set A 200" in the main namd config
> file can I somehow use $A in my colvars config file? Simply using $A
> does not work :-(
>
> I recommend some Tcl magic for this, i.e. writing a "template" colvars
> config file containing macros: keywords that need to be substituted
> with values. Then in the NAMD config file, some Tcl procedure could be
> called to read the template, perform macro substitution (using regsub)
> and write a final colvars config file, which is passed to NAMD.
>
> Cheers,
> Jerome
>
>
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