[gmx-users] Force vs distance plot in pulling simulation?

Erik Marklund erikm at xray.bmc.uu.se
Sat Nov 17 10:23:14 CET 2012

16 nov 2012 kl. 22.42 skrev Justin Lemkul:

> On 11/16/12 10:45 AM, Gmx QA wrote:
>> Hello gmx-users,
>> I've performed a pulling simulation and obtained a force-vs-time plot and a
>> distance-vs-time plot (xvg-files).
>> Is it common to somehow combine these to get a force-vs-distance-plot using
>> a hacked-together script, or how do people that have experience with
>> pulling generally make such a plot? I have read a bunch of papers where
>> such figures are presented, but there does not seem to be any built-in way
>> in gromacs to make them. I could be wrong, of course.
> The only solution is to write a simple script that parses out the columns you want.
> -Justin

I don't see the point though. Except for checking implementation of the pull code.

Erik Marklund, PhD
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,    75124 Uppsala, Sweden
phone:    +46 18 471 6688        fax: +46 18 511 755
erikm at xray.bmc.uu.se

More information about the gromacs.org_gmx-users mailing list