[gmx-users] getting started with gromacs

Justin A. Lemkul jalemkul at vt.edu
Tue Jan 24 17:26:36 CET 2012

kumud agarwal wrote:
> I want to do energy minimization of a small peptide (19 residues long) 
> file (in pdb format).
> Can you please tell which tutorial is best for this purpose and which 
> force field should I use.

Any of these should be fine:


As for the force field, there is no single "best" option.  Each force field has 
its own sucesses and failures.  You should plan to invest significant time 
learning about each of the force fields and deciding which is best for your 
application, based on known limitations and the underlying theoretical basis for 
it.  Choosing a force field is one of the most significant steps in conducting a 
quality simulation.



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


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