[gmx-users] Radial distribution function for larger distances

[Christopher Neale]

gromacs default units in nm, not Angstroms. I doubt you have a useful RDF up to only 1.8 A. In any event, if you are running into a distance beyond which you can not make a useful RDF, then it is likely an issue with box size, not mdp options.
________________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Subashini .K <subashinik at hotmail.com>
Sent: 08 February 2017 00:08:57
To: gmx-users at gromacs.org
Subject: [gmx-users] Radial distribution function for larger distances

Hi Gromacs users,


How to calculate RDF for larger distances, say 15 angstrom using the following code. In which line should we focus to make changes?


Can someone help?


integrator               = md
dt                       = 0.002     ; 2 fs
nsteps                   = 5000000   ; 10.0 ns

nstenergy                = 5000
nstlog                   = 5000
nstxout-compressed       = 2000

continuation             = yes
constraint-algorithm     = lincs
constraints              = h-bonds

cutoff-scheme            = Verlet

coulombtype              = PME
rcoulomb                 = 1.0

vdwtype                  = Cut-off
rvdw                     = 1.0
DispCorr                 = EnerPres

tcoupl                   = Nose-Hoover
tc-grps                  = System
tau-t                    = 2.0
ref-t                    = 298.15
nhchainlength            = 1

pcoupl                   = Parrinello-Rahman
tau_p                    = 2.0
compressibility          = 4.46e-5
ref_p                    = 1.0

Thanks,
Subashini.K

--
Gromacs Users mailing list

* Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!

* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.