From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Wed May 08 2013 - 02:28:50 CDT
On Wed, May 8, 2013 at 6:34 AM, Sindu <sindu_at_serc.res.in> wrote:
> Hi all,
>
> Can we determine the bulk properties (like Young's modulus, shear modulus)
> of polymers using NAMD?
most certainly. however it would require some customization and
scripting that isn't readily available to do the manipulations
necessary and collect the information needed for analysis. thus it may
be easier to do those simulations with an MD code like LAMMPS, which
has a many helpful features already integrated. different codes (NAMD,
LAMMPS, Gromacs, Gromos, Amber, CHARMM) put focus on different aspects
to do what is fundamentally the same thing.
axel.
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy.
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