[gmx-users] Polymer Relaxation Issue

decaiyu dyu at dow.com
Mon Jan 13 23:21:49 CET 2014

Dear All,

I created a polymer topology with Gromos43a1.ff force field.
I am running simulation to try to validate my force field.
When I run a NVT (300K) simulation for 500 ps for a 50-unit polymer without
periodic boundary conditions, it seems that the polymer just vibrates
without signifcant relaxation from its initial configuration.
But when I do the same NVT simulation for the same polymer structure with
COMPASS force field with Materials Studio, the polymer quickly relaxes (from
a linear polymer into a coiled structure).

What could be the issue here? The dihedral potential and the bond angle
potential too strong, or the vDW potential attraction is not strong enough?

Best Regards,


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