[gmx-users] isothermal-isometric ensemble on gromacs

Carlos Navarrro Retamal cnavarro at utalca.cl
Tue Jun 3 16:11:06 CEST 2014

Dear gromacs users,
I’m trying to replicate the following paper http://www.ncbi.nlm.nih.gov/pubmed/?term=Desiccation+Induced+Structural+Alterations+in+a+66-Amino+Acid+Fragment+of+an+Anhydrobiotic+Nematode+Late+Embryogenesis+Abundant+(LEA)+Protein.
According to the methodology, they used gromacs 3.3.3 software and they performed several MD simulations using the isothermal-isometric ensemble.
This is the first time i’ve heard about this ensemble. Which kind of properties does this ensemble considerer? An even more importantly, how can i set up this ensemble in a MD simulations on gromacs?
Hope someone can help me,
Have a nice week,
Carlos Navarro Retamal
Bioinformatic engineer
PhD student in Applied Science, Universidad de Talca, Chile
Center of Bioinformatics and Molecular Simulations (CBSM)
Universidad de Talca
2 Norte 685, Casilla 721, Talca - Chile   
Teléfono: 56-71-201 798,  
Fax: 56-71-201 561
Email: carlos.navarro87 at gmail.com or cnavarro at utalca.cl

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