[AMBER] how to modify the code to save the trajectory of ONLY one part of atoms in .mdcrd file ?

From: Dongshan Wei <dswei0523.gmail.com>
Date: Tue, 22 Jun 2010 12:16:16 -0400

Hi All,

I'm doing the explicit simulation of peptide folding in water, I need
to save the trajectory in a high frequency (every ~0.2ps). If I save
the trajectory of all atoms, the .mdcrd file will be very huge. So I
just want to save the trajectory of ONLY the solute atoms (atoms of
the peptide). Which command or which subroutine do I need to add or to
modify?

Thanks!

Dongshan

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Received on Tue Jun 22 2010 - 09:30:05 PDT