[gmx-users] Alternatives to COMPASS forcefield

Smith, Micholas D. smithmd at ornl.gov
Wed Jun 14 18:16:57 CEST 2017


OPLS/AA maybe?

===================
Micholas Dean Smith, PhD.
Post-doctoral Research Associate
University of Tennessee/Oak Ridge National Laboratory
Center for Molecular Biophysics

________________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Bruno Escribano <bescribano at bcamath.org>
Sent: Wednesday, June 14, 2017 12:10 PM
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] Alternatives to COMPASS forcefield

Dear All,

we are trying to setup simulations for a polymer material that in the
past has been studied with other softwares using the COMPASS forcefield.

I understand that this forcefield is not available in GROMACS, but can
anybody recommend a different forcefield that would produce similar
results to COMPASS.

Thank you in advance.
Best regards,
Bruno

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