[gmx-users] Force Field Choice

Justin Lemkul jalemkul at vt.edu
Mon Aug 27 20:13:40 CEST 2012

On 8/27/12 1:32 PM, Marcelo Depolo wrote:
> Dear all,
> Is there a consensus on force field choice? I read in this group, people
> suggesting compare experimental data and simulation data. But in case of
> there's none experimental data about structural data, what to do?

There was a discussion about this just a few days ago, with some good links:


Force fields aren't necessarily balanced against individual proteins, though 
some are used as models.  The only real answer is lots of reading about how the 
force fields were parameterized, along with what their shortcomings and benefits 
are, as have been described in the years over which they've been developed.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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