[gmx-users] pullx and pullf

shivangi nangia shivangi.nangia at gmail.com
Fri Jan 24 18:55:22 CET 2014


I am running a umbrella sampling but not using the pull code.

I have various starting configurations for a protein-bilayer system.
I am performing md runs for each configuration separately.

In order to use g_wham I need pullx/pullf .xvg files.

I have tried these commands:

1) mdrun_mpi -s nocard1.tpr -px ( to run the md simulation), pullx.xvg is
not generated

2) Post md run

mdrun_mpi -s nocard1.tpr -cpi nocard1_moved.cpt -rerun nocard1_moved.xtc -px

pullx.xvg is still not generated.

Kindly help.



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