[gmx-users] GROMACS for replica exchange - recommendation for the research papers

I managed to follow the tutorial on replica exchange by Mark Abraham. It?s really great tutorial and GROMACS works amazingly fast. Can someone point me please to the research paper(s) that describe some real life experiments or benchmarks running replica exchange simulations with GROMACS? I d

Re: [gmx-users] configure gmx with external mpi library - an error

2019 at 14:29, Justin Lemkul wrote: > > > On 12/8/19 8:22 AM, Gil Vernik wrote: > > I installed open-mpi (mpirun (Open MPI) 4.0.2) on my laptop > > I then follow instructions > > https://urldefense.proofpoint.com/v2/url?u=http-3A__manual.gromacs.org_2019.4_instal

[gmx-users] configure gmx with external mpi library - an error

I installed open-mpi (mpirun (Open MPI) 4.0.2) on my laptop I then follow instructions http://manual.gromacs.org/2019.4/install-guide/index.html#id1 to install gromacs on my mac. I used cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=m