[gmx-users] pullx.xvg / pullf.xvg

[Poojari, Chetan]

Hi,

Following were the commands which i used in the umbrella sampling simulations:

grompp -f md_umbrella.mdp -c conf500.gro -p topol.top -n index.ndx -o umbrella500.tpr

mdrun -v -deffnm umbrella500


Output:    umbrella500.xvg, umbrella500.xtc, umbrella500.trr, umbrella500.log, umbrella500.gro, umbrella500.edr, umbrella500.cpt


pullf.xvg and pullx.xvg files were not produced.


Please can I know should i mention -px  pullx.xvg  and  -pf  pullf.xvg in the mdrun?


Kind regards,
chetan


________________________________________
From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] On Behalf Of chris.neale at utoronto.ca [chris.neale at utoronto.ca]
Sent: 15 December 2010 17:00
To: gmx-users at gromacs.org
Subject: [gmx-users] pullx.xvg / pullf.xvg

please copy and paste your commands your output. It is unlikely that
any of us are going to do that tutorial in order to understand your
question.

-- original message --

Hi,

I am following the umbrella sampling tutorial written by Justin Lemkul.

I was successfully able to run the umbrella sampling simulations, but
for each configuration it outputted a single xvg file.

For the data analysis i should have pullf.xvg / pullx.xvg files....but
these files are not outputted after the simulation run.

I haven't made any changes to the .mdp files mentioned in the tutorial.


Please can i know what might have gone wrong that it has not produced
pullf.xvg and pullx.xvg files.



Kind regards,
chetan.


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