[gmx-users] Output frames within a defined distance range
Nash, Anthony
a.nash at ucl.ac.uk
Thu Aug 6 09:56:03 CEST 2015
Hi all,
I¹m hoping to avoid putting together a simple script. Is there an option
in Gromacs 5+ to only output frames from a trajectory if a certain
criteria is meet? In this case, I only want the frames from a trajectory
if the carbon-alpha of a particular GLY residue is within 0.8 - 1 nm of a
zinc ion.
Many thanks
Anthony
More information about the gromacs.org_gmx-users
mailing list