[gmx-users] Re: comparison of gromacs in CENTOS and UBUNTU

Mark Abraham Mark.Abraham at anu.edu.au
Sat Jul 25 01:25:31 CEST 2009

Jim Kress wrote:
>  > you do compile and experiment suitably. For GROMACS, a 
>> straight configure && make install is rather unlikely to be 
>> suitable, these days.
> Why?

In most situations for production calculations you'd want an MPI version 
of mdrun. You might want shared libraries if disk space is an issue. If 
your processor lacks optimized kernels you will want to try the FORTRAN 
ones. You might need to configure for FFTW2.x. You might need a 
double-precision version. When GROMACS 4.1 comes out, you'll want to 
choose threading or not.


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