[gmx-users] g_rdf and g_select for number of res with COM within distance to surface

Hi all, I'm trying to calculate the number of residues (part of a residue) within a distance (0.5 nm) to the surface of a molecule. The molecule (MOL) is made up of 43 atoms. The residues of interest are ASP (there's 36 of them in my system), but I'm only interested in the COM between OD1 and

Re: [gmx-users] AMBER nonbond params in GROMACS

t; > On Tue, Feb 2, 2016 at 6:07 AM Patrick Charchar < > patrick.charc...@rmit.edu.au> wrote: > > > Hello Gromacs Users, > > > > Sorry if this is trivial, but can someone please explain to me why LJ > sigma > > values in the gromacs implemented amber FFs

[gmx-users] AMBER nonbond params in GROMACS

12.010. A 3.39967e-01 4.57730e-01 Have I missed something? Thank you for your time. Regards, -- Mr. Patrick Charchar PhD Candidate School of Aerospace, Mechanical and Manufacturing Engineering RMIT University Melbourne Victoria 3001, Australia Office phone: +(61 3) 9925 3239 http