[gmx-users] Numerical Stability of Gromacs Implementation

Johnny Lu johnny.lu128 at gmail.com
Wed Aug 13 20:19:53 CEST 2014

Hi again.

Some of my friends said that gromacs had lower numerical stability than
amber, and occasionally has mysterious error in energy.

Is that still true? Does the implementation of Integrator cause more
resonance effect?
I am trying to run NVE simulation with the single precision version, and so
I guess the implementation of thermostats is not my most immediate concern
at the moment.

I searched online, and haven't found much about numerical instability of
gromacs using amber forcefield (I mean for version 4.6, which supports the
amber force-fields without modification.)

Why do people still use and paid for amber, when gromacs is free?
I look online and the number of papers that use amber is about twice of the
number of paper that use gromacs. There are very few papers that mentioned
both gromacs and amber.

Thank you.

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