From: Parisa Akhski (Parisa.Akhshi_at_chem.queensu.ca)
Date: Tue May 10 2011 - 09:16:29 CDT
Hi Jerome,
Thanks for your reply. I think it is better to use my own system and explain what I did so that I could realize what the problem is.
I am running ABF simulation for Ammonium ion in the channel.
I did the simulation for the same system in two different ways:
1. I define ammonium ion in the colvars as below:
atomnumbers { 1 2 3 4 5}
in which number 1 is the nitrogen atom and the rest are hydrogen atoms.
2. I define the ammonium ion in the colvars using only nitrogen atom:
atomnumbers { 1 }
in which 1 is the nitrogen atom number.
In both cases I confine the ion movement in XY plane using "distanceXY".
>From what you said, I expect to get the same results for these systems. However, they are different and only the results of the second case, make sense for my system.
I am wondering what is wrong with my definition and why the results are diffident?
Thanks,
Parisa
-----Original Message-----
From: heninj_at_gmail.com on behalf of Jérôme Hénin
Sent: Sun 5/8/2011 12:41 PM
To: Parisa Akhski
Cc: namd-l_at_ks.uiuc.edu
Subject: Re: namd-l: ABF atom selection
Hi Parisa,
> I am obtaining PMF profile using ABF method (NAMD 2.7 colvar). In "hydration
> free energy calculation for methane" in the tutorial, atom selection is
> defined using atom numbers {1 2 3 4 5}. How this atom selection is different
> from defining only carbon atom number since carbon is the COM for this
> molecule? I am assuming these two are the same.
Almost, but not exactly. Using all atoms to define the group will
collect more data, leading to faster convergence.
> However, if I want to apply force to confine methane movement in XY plane
> (using distance XY), this is not true any more. As I understood, in the
> first case, force is applied to all atoms individually (not COM of these
> atoms) whereas in the second case, force is only applied on the carbon atom.
That is not correct. For both coordinates, you can use either
individual atoms or groups. If a force is "applied to a group" or
"applied to the COM of a group", it means that it is distributed over
all atoms in the group.
Best wishes,
Jerome
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