[gmx-users] Units of k1 in the pulling code

XUEMING TANG yujan2007 at gmail.com
Tue Sep 14 20:24:15 CEST 2010

Dear Chris:

Thank you very much for it!


On Thu, Aug 12, 2010 at 5:33 PM, <chris.neale at utoronto.ca> wrote:

> Dear Xueming:
> the word "mol" is short form for "mole"
> http://en.wikipedia.org/wiki/Mole_%28unit%29
> In the pull code context, it refers to moles of the pulled group.
> The force is not "applied" to the COM of a cluster. The magnitude of the
> force is determined based on the COM distance, and then the force is applied
> to each atom in the pull groups.
> Chris.
> -- original message --
> Hi there
> The units for pull_k1 = $$ kJ/mol/nm. If this force is applied to a
> cluster,
> the "/mol" in the units of force means per atom in the cluster, or single
> molecule composed of several atoms? Sorry, I don't know the default value
> of
> mol in gromacs. Does that mean per molecule? Besides, the force is applied
> to the COM of cluster, but in the real pulling process, the force is
> applied
> to each of the molecule in the cluster, or each of the atom in the cluster?
> Thanks in advance!
> Best!
> Xueming
> --
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