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

Regards

Azadeh

 

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