[gmx-users] pressure coupling error in umbrella sampling

kordzadeh at aut.ac.ir kordzadeh at aut.ac.ir
Mon Feb 12 12:34:38 CET 2018

Hi Dr.Abraham

Thank you very much for your answer

yas I 've extacted configuration with 0.2 nm distance and when I want to run NPT for first configuration,I gave that error.

I didn't undersatnd this mdp file for this step, I got this file from umbrella sampling tutorial and I adjusted for my system but I didn't understand

we are doing a pullind simulation with zero velocity, I think the aim is to costriant structure by artifial spring but we don't  move it, am I right?

Thank you very mmuch for your anwer, your help and your time




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