Re: GBIS and ABF

From: Ajasja Ljubetič (ajasja.ljubetic_at_gmail.com)
Date: Mon Mar 28 2011 - 08:37:36 CDT

Hi,

>>Sure I am interested in an elegant solution too.

This is what I'm doing now:

In your namd.conf file you have to add

source templating.tcl

Then you set the colvars config file using

colvarsConfig [fill_template TEMPLATE_FILE_NAME OUT_FILE_NAME]

In the template all the variables defined in the namd conf file are
accessible and are automatically replaced (you have to prefix them with a $,
of course). You can also use flow control statements by prefiying the first
line with %.

The necessary files can be found here:
https://github.com/ajasja/namd_templates

You can test the templating system from VMD (see test/do.test.tcl). Will try
also to make a working example with NAMD in the near future.

Best regards,
Ajasja

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