Error : components of colvar "alpha" does not support system force calculation

From: Souvik Sinha (souvik.sinha893_at_gmail.com)
Date: Fri Apr 07 2017 - 03:47:11 CDT

Hi,
I am trying to set up an ABF calculation with "alpha" as RC. But there I
get this error which tells me system force calculation is not available in
colvar componenet "alpha". But to run ABF, force on the colvar needs to be
calculated beforehand.

In a previous thread in NAMD Mailing-list
 *http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2010-2011/2846.html
<http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2010-2011/2846.html>*
I found that turning on *extendedLagrangian * formalism is a possible way.
But there was one disclaimer that "this is still considered a bit
experimental".

 So, I am confused that whether I should use it or not unless I get to know
the risk. So, can anyone enlighten me in this regard?

One more thing I need to add, is it ok if I use "alpha" as RC in Umbrella
sampling or Metadynamics using colvar module?

Thanks. 

-- 
Souvik Sinha
Research Fellow
Bioinformatics Centre (SGD LAB)
Bose Institute
Contact: 033 25693275

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