[gmx-users] Error in energy minimization

Kieu Thu Nguyen kieuthu2212 at gmail.com
Tue Dec 18 01:17:44 CET 2012

Dear All,

When i do step EM, the output file .gro is separated into many step.pdb
files .  And many errors "Water molecule starting at atom XXX can not be
settled"  appears. And the potential energy is positive !

What should i do to solve it ?

Thank for any advice !


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