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
into CVS.
Cheers,
Jerome
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.
>
> 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
>>
>>
>> No virus found in this incoming message.
>> Checked by AVG - www.avg.com
>> Version: 9.0.894 / Virus Database: 271.1.1/3523 - Release Date: 03/22/11
>> 20:34:00
>>
>>
>>
>
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:56:49 CST