[MMTK] external fields

Konrad Hinsen research at khinsen.fastmail.net
Mon Sep 2 07:19:23 UTC 2013


Richard Graham writes:

 > By the way, my application is very simple, the field applies to every
 > atom and has the form of a harmonic potential relative to a fixed point
 > in space. I need only a couple of constants when making it to specify
 > the strength. I will only have a few atoms in my simulation.

If all you need is harmonic traps, I have very good news for you:
they already exist in MMTK: 

    from MMTK.ForceFields.Restraints import HarmonicTrapForceField

    ff = Amber99ForceField(mod_files=['frcmod.ff99SB']) + \
         HarmonicTrapForceField(an_atom, a_position, a_force_constant)

Konrad.
-- 
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Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: research AT khinsen DOT fastmail DOT net
http://dirac.cnrs-orleans.fr/~hinsen/
ORCID: http://orcid.org/0000-0003-0330-9428
Twitter: @khinsen
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