[gmx-users] nve simulation

Jo jojo412202 at gmail.com
Mon Mar 12 21:31:19 CET 2018


I would like to run an NVE simulation but am having trouble conserving the
energy.  From some past postings on the email list, I understand that some
neighborlist buffer parameters need to be adjusted, however I still am not
able to conserve energy.  I am simulating a box of 1000 SPCE water, and I
also suspect 'settles' could be causing the lack of energy conservation.
Can anyone provide any suggestions on what I can do to conserve energy?  I
have attached the mdp file.

Thank you,


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