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.
-Justin
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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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