Re: abf_integrate

From: Jérôme Hénin (
Date: Fri Aug 06 2010 - 05:20:59 CDT


First, I recommend downloading the very latest release of NAMD (2.7b3).

The abf_integrate tool is provided in source form. Under GNU/Linux, you can
compile it by setting the current directory to lib/abf_integrate, then
issuing the following command:
g++ -o abf_integrate -O3 *cpp
(assuming the default C++ compiler is installed on your system).

The tool is then usable through the UNIX-style command-line of GNU/Linux
(the so-called "shell"). It is not available from within NAMD.


On 4 August 2010 11:50, Sabyashachi Mishra <>wrote:

> Dear all:
> From the manual, it is not clear to me how I should use 'integrate' for
> multidimensional PMF in ABF. In particular I need to know, if I should
> compile the abf_integrate files in lib folder or the compiled namd2 does the
> job? I am using namd 2.7b1 in linux.
> Is there an example conf file available for this?
> I tried something like this:
> abf {
> colvars phi psi
> fullSamples 100
> inputPrefix a b c
> integrate abc.grad
> }
> I got -
> Error: keyword "integrate" is not supported, or not recognized in this
> context.
> Thanks for your help,
> Sabyashachi

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:54:22 CST