[gmx-users] reproducing results of an old article from Daura et al.

[Lalita Shaki]

Dear users,

I have been trying to reproduce  from Daura et al.
(http://www.sciencedirect.com/science/article/pii/S002228369891885X).
In this paper the use the gromos43A1 forcefield to study the
reversible folding of a beta-heptapeptide. I have use the same
forcefield with the PME and LINCS algorithm and I didn't got the same
results. In the articles the use the cutoff method for the dynamics
and the SHAKE for the bond lenghts constrains. I tried to run the
simulation with this same setup but I get this warning:

With twin-range cut-off's and SHAKE the virial and the pressure are incorrect.

Does anyone know how could I run this simulation with the set up of the article?

Thank you
-- 
Lalita S. Uribe.
European Master in Theoretical Chemistry and Computational Modeling.
PhD student. Johannes Gutenberg-Universität Mainz