[gmx-users] Analysis of Pull-code results

DimitryASuplatov genesup at gmail.com
Wed Jan 21 14:16:26 CET 2009


I did a simulation of group pulling using umbrella mode in gromacs 4.0.2
Now I have pullf and pullx files and the trajectory itself. Pullf file
show Force vs time dependence using KJ/(mol,mn) as Force units.

How could I transform KJ/mol*nm to kj/mol units? Multiply each step by
the length of the string in that moment of time? 
Is this plot worth using or should I instead do integration for each
step over distance to calculate the energy?


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