From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Thu Mar 24 2011 - 10:01:43 CDT
Correction to what I just said: actually the colvars and IMD *should*
be compatible. I have a fix for the problem that caused the segfault ;
when the core developers have a chance to look at it, it should go
On 24 March 2011 11:39, Jérôme Hénin <jhenin_at_ifr88.cnrs-mrs.fr> wrote:
> 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.
> On 23 March 2011 18:47, Branko <bdrakuli_at_chem.bg.ac.rs> wrote:
>> 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
>> 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.
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