[gmx-users] pressure coupling error in umbrella sampling

kordzadeh at aut.ac.ir kordzadeh at aut.ac.ir
Wed Feb 14 19:06:28 CET 2018

Hi Dr.Lemkul

Thank you very much for your answer

I get it now, before your answer I run system with -maxwarn 1, I saw trajectory in vmd , my drug molecule break in middle of run and then corrected, is it wrong?

has it occured because using maxwran?

is vmd an appropriate tool for detect trajectory?

I alaways after run, check trajectory with vmd to sure in time of simulation all structure were complete.

I will do your advise, and I will run with Benedsen probably it will solve my problem

Thank you very much



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