[gmx-users] Gromacs - Radius of gyration

João Henriques joao.m.a.henriques at gmail.com
Thu Mar 30 10:59:57 CEST 2017

In gnuplot:

plot "xxx.xvg" u ($1/1000):2 w l

- - -

In case you actually want to change the file's units:

grep -v "^[@#]" xxx.xvg | awk '{print $1/1000, $2}' > yyy.xvg

On Thu, Mar 30, 2017 at 10:54 AM, João Henriques <
joao.m.a.henriques at gmail.com> wrote:

> Dear Mariusz,
> Some gmx tools have the option to change the time units of the output, I
> don't think gmx gyrate is one of them. However, I don't see how this is an
> issue at all, since the plotting will be done by you and you have the power
> to change the units of the plot. In fact, there's nothing stopping you from
> even converting the units of the xvg file by simply running an Awk one
> liner (I mentioned Awk, but any scripting language will allow you to do the
> same).
> Best regards,
> João
> On Thu, Mar 30, 2017 at 10:45 AM, Mariusz Wierzbowski <
> mariuszmw at gumed.edu.pl> wrote:
>> Hi,
>> I have a small problem with Gromacs, mainly with doing radius of gyration
>> calculations, it is all ok with doing the calcualtion, and the command is
>> fine but my problem is with the units in which the calculation is
>> performed. It is in picoseconds(ps) but i would like to have it in
>> nanoseconds(ns) as it is in many publications. If someone could help me
>> with this problem how to change the units or how to modify the command to
>> have nanoseconds I would appreciate it. Thanks for all the help.
>> Mariusz
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