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Questions related from Ilan Shumilin
Hey guys, the following command uses the -surf flag and it causes some unnormalized-looking g(r) (see attached png file): gmx_mpi rdf -s tpr.tpr -ref 'resname TST' -sel 'resname RER -f movie.xtc...
04 October 2020 4,133 2 View
Hello, I am trying to use the -surf option in gmx rdf in order to compute the rdf of certain molecules from the surface (nearest atoms) of my reference molecule . My script is: gmx rdf -s...
23 September 2020 5,273 10 View
Dear all, I am looking for a way to restrain the center of mass (COM) of two different molecules bathed in water, using GROMACS 2018. The only thing close I found on gromacs that does this is the...
08 September 2020 4,942 8 View
