[gmx-users] Creating Forcefield without ffbonded.itp

Smith, Micholas D. smithmd at ornl.gov
Thu Mar 1 16:43:24 CET 2018

You could do something similar in a Top file. Or make unique names for the parameters to correspond directly the the specific molecule you are interested in.


Micholas Dean Smith, PhD. MRSC
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 Momin Ahmad <momin.ahmad at kit.edu>
Sent: Thursday, March 01, 2018 10:40 AM
To: gmx-users at gromacs.org
Subject: [gmx-users] Creating Forcefield without ffbonded.itp


is it possible to include all needed bonded parameters (bond lenght,
bond angle,...) in the .rtp file and ignore the ffbonded.itp completely?
Such case would be if a molecules structure has specified parameters
which only fit said structure. According to the manual bond length and
angle should be possible but the force constants are not mentioned.


Momin Ahmad

Karlsruhe Institute of Technology (KIT)
Steinbuch Centre for Computing (SCC)
Hermann-von-Helmholtz-Platz 1
76344 Eggenstein-Leopoldshafen
Phone: +49 721 608-24286
E-Mail: Momin.Ahmad at kit.edu

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