[gmx-users] COM Pull energy in v. 2016.1

Alex nedomacho at gmail.com
Tue Dec 20 18:56:58 CET 2016

I sent this question earlier, but I think it got lost somehow...

I have two nearly identical simulations running on GMX 5.1.2 and GMX 
2016.1. The COM pull energies in the logs have opposite signs, even 
though the pull code in the inputs is the same and basically the same 
process is taking place for nearly identical structures. Did something 
change in the code that now flips the sign of the energy?



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