Ana Elisa Bergues-Pupo

2 Questions 4 Answers 0 Followers

Questions related from Ana Elisa Bergues-Pupo

How to generate a topology file of GTP, in GROMOS43a1 or 54a7 with the Automated Topology Builder (ATB)?

Dear all, I am trying to generate a topology file for GTP and GDP using ATB. When doing so, I selected the option "United Atom". However, the output files (*.itp and *.pdb) contain some hydrogen...

08 August 2018 913 1 View

How can better performances be obtained in GROMACS 4.6.5 with GPU acceleration?

I'm doing equilibrium and steered molecular dynamics simulations with GROMACS 4.6.5 in a single computer with 2 GPUs and 8 CPUs. I have obtained that simulations in the GPU-CPU goes almost 3 times...

05 May 2014 2,159 7 View