[gmx-users] mass of a index group

Justin A. Lemkul jalemkul at vt.edu
Thu Feb 12 15:28:43 CET 2009

Christian Seifert wrote:
> Hi David,
> after reading the man page of g_traj and some tests on its output, I can
> not discover a way of getting the total mass of an index group (e.g.
> protein).

The total mass of the protein is printed by pdb2gmx.  Otherwise you can process 
your topology using a Perl script (or something similar) to tally up the entries 
in the mass column.


> Cheers,
> Christian.
> On Thu, 2009-02-12 at 14:35 +0100, David van der Spoel wrote:
>> Christian Seifert wrote:
>>> Hi users!
>>> Is there a gmx tool, which calculates the mass of one or more index
>>> groups? The manual says something about a tool named "g_com", but it
>>> seems, as if it does not belong to gmx4.0.3 anymore.
>> try g_traj
>>> Greetings,
>>> Christian.


Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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