Re: GBIS and ABF

From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Wed Mar 23 2011 - 12:10:15 CDT

>> 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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